Experiment: 3EWK

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Ammonium phosphate and glycerol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
4.59	73.21

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 146.71	α = 90
b = 146.71	β = 90
c = 43.6	γ = 90

Symmetry
Space Group	P 4 21 2

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		2007-03-19		SINGLE WAVELENGTH
2	1		CCD	MARMOSAIC 300 mm CCD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.00	APS	21-ID-D

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	2.34	40.8	95.2	0.073	33.314	12.3		17002

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	2.34	3.03	81.6		0.23		7.2	1113

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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		THROUGHOUT	2.34	40.8	17002	852	81.56	0.24	0.238	0.283	RANDOM	56.435

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]
-1.13			-1.13		2.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.136
r_dihedral_angle_3_deg	22.778
r_dihedral_angle_4_deg	21.02
r_dihedral_angle_1_deg	10.873
r_scangle_it	5.016
r_scbond_it	3.23
r_angle_refined_deg	2.969
r_mcangle_it	2.437
r_mcbond_it	1.442
r_symmetry_hbond_refined	0.601

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.136
r_dihedral_angle_3_deg	22.778
r_dihedral_angle_4_deg	21.02
r_dihedral_angle_1_deg	10.873
r_scangle_it	5.016
r_scbond_it	3.23
r_angle_refined_deg	2.969
r_mcangle_it	2.437
r_mcbond_it	1.442
r_symmetry_hbond_refined	0.601
r_symmetry_vdw_refined	0.373
r_nbtor_refined	0.32
r_nbd_refined	0.318
r_xyhbond_nbd_refined	0.247
r_chiral_restr	0.206
r_bond_refined_d	0.024
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1793
Nucleic Acid Atoms
Solvent Atoms	59
Heterogen Atoms	60

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
SHARP	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 R01GM133198.