Experiment: 2JKI

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1AMW	PDB ENTRIES 1AMW, 1RL1
experimental model	PDB	1RL1	PDB ENTRIES 1AMW, 1RL1

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8.5	277	INITIAL MULTIPLE CRYSTALS WERE GROWN BY VAPOR DIFFUSION AT 4 C AGAINST 26% W/V PEG4000, 100 MM TRIS (PH 8.5), AND 200 MM MAGNESIUM SULPHATE. SUBSEQUENT STREAK SEEDING INTO SOLUTIONS OF 16% W/V PEG4000, 100 MM TRIS (PH 8.5), AND 200 MM MAGNESIUM SULFATE PRODUCED SINGLE THIN PLATES.

Crystal Properties
Matthews coefficient	Solvent content
4	69.26

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 100.268	α = 90
b = 129.654	β = 90
c = 135.998	γ = 90

Symmetry
Space Group	P 21 21 21

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 CCD		2007-03-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	3.2	100	99.3	0.17	7.9	3.5		29660			59.73

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	3.2	3.37	98		0.72	1.7	3.5

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRIES 1AMW, 1RL1	3.3	38.072	1.14	50605	2615	98.25	0.2009	0.1988	0.2383	53.3

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]
6.07			-6.7518		0.6818

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	20.12
f_angle_d	1.48
f_chiral_restr	0.08
f_bond_d	0.01
f_plane_restr

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7323
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	81

Software

Software
Software Name	Purpose
PHENIX	refinement
MOSFLM	data reduction
SCALA	data scaling
PHASER	phasing

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.