Experiment: 1O04

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	ACES, PEG 6000, Guanidine HCl, MgCl2, DTT., pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.88	34.21

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 141.211	α = 90
b = 152.487	β = 90
c = 177.2	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	CUSTOM-MADE		2001-12-01	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)	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	1.42	50	95.8	0.06	20.7	4.7	713549	683580			10.9

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)
	1.42	1.47	74		0.439	1.8		52512

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	MOLECULAR REPLACEMENT	THROUGHOUT	1CW3	1.42	50	676347	648549	34234	95.89	0.1466	0.1466	0.1453	0.1712	RANDOM	12.891

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]
0.4			-0.09		-0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.108
r_scangle_it	5.129
r_scbond_it	3.237
r_mcangle_it	2.092
r_angle_refined_deg	1.501
r_mcbond_it	1.314
r_symmetry_vdw_refined	0.227
r_nbd_refined	0.198
r_symmetry_hbond_refined	0.184
r_xyhbond_nbd_refined	0.128

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.108
r_scangle_it	5.129
r_scbond_it	3.237
r_mcangle_it	2.092
r_angle_refined_deg	1.501
r_mcbond_it	1.314
r_symmetry_vdw_refined	0.227
r_nbd_refined	0.198
r_symmetry_hbond_refined	0.184
r_xyhbond_nbd_refined	0.128
r_chiral_restr	0.097
r_metal_ion_refined	0.052
r_bond_refined_d	0.014
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	30568
Nucleic Acid Atoms
Solvent Atoms	5025
Heterogen Atoms	568

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
CNS	phasing

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.