Experiment: 3HJB

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GZD	PDB ENTRY 1GZD

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	295	Protein solution: 7.7 mg/mL protein, 0.01M Tris-HCl, 0.25M Sodium Cloride, Screen solution (PACT II, drop B11): 0.2M Calcium chloride, 0.1M MES pH 6.0, 25% w/v PEG 6000., VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 125.661	α = 90
b = 75.094	β = 90.21
c = 127.456	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD	Beryllium lenses	2009-04-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.5	30	97.7	0.079	13.2	3.7	370201	370201		-3	11.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.5	1.53	85		0.335	3.4	3	16052

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1GZD	1.5	29.88	351339	351339	18596	97.69	0.12774	0.12774	0.12653	0.1507	RANDOM	6.347

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.13		-0.04	0.28		-0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.605
r_dihedral_angle_4_deg	11.701
r_dihedral_angle_3_deg	9.827
r_scangle_it	4.277
r_dihedral_angle_1_deg	3.761
r_scbond_it	2.623
r_mcangle_it	1.62
r_angle_refined_deg	1.37
r_mcbond_it	0.954
r_angle_other_deg	0.909

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.605
r_dihedral_angle_4_deg	11.701
r_dihedral_angle_3_deg	9.827
r_scangle_it	4.277
r_dihedral_angle_1_deg	3.761
r_scbond_it	2.623
r_mcangle_it	1.62
r_angle_refined_deg	1.37
r_mcbond_it	0.954
r_angle_other_deg	0.909
r_mcbond_other	0.321
r_chiral_restr	0.102
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	17164
Nucleic Acid Atoms
Solvent Atoms	4071
Heterogen Atoms	92

Software

Software
Software Name	Purpose
Blu-Ice	data collection
PHASER	phasing
REFMAC	refinement
HKL-3000	data reduction
HKL-3000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.