Experiment: 5IJ5

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5IIH

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	289	1 ul of 30 mg/ml protein in 10 mM Tris pH 7.5 and 150 mM NaCl buffer was mixed with 1 ul of the well condition (2.0 M (NH4)2SO4, 0.1 M Na acetate, 0.1 M ZnCl2, final pH 4.5) and equilibrated against well solution in 15 Well Crystallization Plate (Qiagen)

Crystal Properties
Matthews coefficient	Solvent content
2.92	57.93

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 96.132	α = 90
b = 96.132	β = 90
c = 144.151	γ = 120

Symmetry
Space Group	P 61

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	ADSC QUANTUM 315r		2012-11-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.979	APS	19-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.55	50.01	99.9	0.107	0.107	7.5	6.2		24491		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.55	2.59	100			5.7

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	5IIH	2.55	50.01	23268	1169	99.84	0.192	0.1887	0.2533	RANDOM	75.843

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]
1.98	0.99		1.98		-6.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.443
r_dihedral_angle_4_deg	17.759
r_dihedral_angle_3_deg	14.696
r_mcangle_it	8.596
r_mcbond_it	6.414
r_mcbond_other	6.407
r_dihedral_angle_1_deg	5.142
r_angle_refined_deg	1.185
r_angle_other_deg	0.916
r_chiral_restr	0.063

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.443
r_dihedral_angle_4_deg	17.759
r_dihedral_angle_3_deg	14.696
r_mcangle_it	8.596
r_mcbond_it	6.414
r_mcbond_other	6.407
r_dihedral_angle_1_deg	5.142
r_angle_refined_deg	1.185
r_angle_other_deg	0.916
r_chiral_restr	0.063
r_bond_refined_d	0.044
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4411
Nucleic Acid Atoms
Solvent Atoms	159
Heterogen Atoms	21

Software

Software
Software Name	Purpose
HKL-3000	data collection
SBC-Collect	data collection
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-3000	data reduction

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.