Experiment: 2G13

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	The reservoir contained 30% PEG 400, 0.1M 2(cyclohexylamino)ethanosulfonic acid. The crystal was then move to a reservoir containing 30% PEG 400, 0.1M 2(cyclohexylamino)ethanosulfonic acid, and 0.2M Na2SO4., pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.73	29.24

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 66.196	α = 90
b = 66.196	β = 90
c = 27.421	γ = 120

Symmetry
Space Group	P 6

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 315		2005-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	1.00000	ALS	8.2.2

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	1.6	90	99.8	0.104	12.7	14.4	9134	9134			27.7

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	1.6	1.66	98.5	98.5	0.388		12.1	891

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	FOURIER SYNTHESIS	THROUGHOUT	2EWH	1.61	57.35	9066	9066	432	99.03	0.22	0.22	0.218	0.26	RANDOM	15.949

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]
-2.89	-1.45		-2.89		4.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.353
r_dihedral_angle_4_deg	20.182
r_dihedral_angle_3_deg	14.472
r_dihedral_angle_1_deg	4.665
r_scangle_it	4.448
r_mcangle_it	3.471
r_scbond_it	2.814
r_mcbond_it	2.555
r_angle_refined_deg	1.613
r_nbtor_refined	0.296

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.353
r_dihedral_angle_4_deg	20.182
r_dihedral_angle_3_deg	14.472
r_dihedral_angle_1_deg	4.665
r_scangle_it	4.448
r_mcangle_it	3.471
r_scbond_it	2.814
r_mcbond_it	2.555
r_angle_refined_deg	1.613
r_nbtor_refined	0.296
r_nbd_refined	0.211
r_symmetry_vdw_refined	0.205
r_symmetry_hbond_refined	0.156
r_chiral_restr	0.106
r_xyhbond_nbd_refined	0.095
r_bond_refined_d	0.012
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	675
Nucleic Acid Atoms
Solvent Atoms	28
Heterogen Atoms	15

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
BOS	data collection

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.