Experiment: 4EK1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	sitting-drop vapor diffusion	7.4	279	12% PEG 8000, 0.1M Tris, pH 7.4, 0.2M KCl, 1mM camphor, sitting-drop vapor diffusion, temperature 279K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.21

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 56.02	�� = 90
b = 101.53	�� = 107.39
c = 72.98	�� = 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	ADSC QUANTUM 315r		2012-03-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	1.12709	SSRL	BL7-1

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	1.97	47.303	98.4	0.101	0.101	7.7	3.2	55395	54475	2	2	20.33

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.97	2.07	98.6		0.416	0.416	1.8	3	7941

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	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	1.97	10	2	54938	53689	2738	98.34	0.207	0.204	0.253	RANDOM	20.3927

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]
-0.95		-1.46	-1.29		1.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.241
r_dihedral_angle_4_deg	15.602
r_dihedral_angle_3_deg	13.857
r_dihedral_angle_1_deg	5.49
r_scangle_it	3.074
r_scbond_it	1.91
r_angle_refined_deg	1.492
r_mcangle_it	1.077
r_mcbond_it	0.572
r_chiral_restr	0.096

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.241
r_dihedral_angle_4_deg	15.602
r_dihedral_angle_3_deg	13.857
r_dihedral_angle_1_deg	5.49
r_scangle_it	3.074
r_scbond_it	1.91
r_angle_refined_deg	1.492
r_mcangle_it	1.077
r_mcbond_it	0.572
r_chiral_restr	0.096
r_bond_refined_d	0.012
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6390
Nucleic Acid Atoms
Solvent Atoms	413
Heterogen Atoms	146

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
Blu-Ice	data collection

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.