Experiment: 3CK4

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1M Tris-HCl, 0.2M magnesium chloride, 30% PEG 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.33

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 48.846	α = 115.77
b = 49.107	β = 94.21
c = 51.917	γ = 109.62

Symmetry
Space Group	P 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	IMAGE PLATE	MAR scanner 345 mm plate		2006-07-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4C	0.9786	NSLS	X4C

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	1.7	45.2	96.5	0.042	12.7	2	41918	41918			22.3

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)
	1.7	1.76	95.8		0.413	2.1	2	4137

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	PDB ENTRY 2B22	1.7	45.18	41918	41918	2111	96.5	0.173	0.17305	0.17055	0.22062	RANDOM	30.554

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]
-0.66	-0.32		-0.19	0.05	0.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.991
r_dihedral_angle_3_deg	16.093
r_dihedral_angle_4_deg	8.542
r_scangle_it	4.227
r_dihedral_angle_1_deg	3.886
r_scbond_it	2.668
r_angle_refined_deg	1.537
r_mcangle_it	1.453
r_mcbond_it	0.977
r_symmetry_vdw_refined	0.311

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.991
r_dihedral_angle_3_deg	16.093
r_dihedral_angle_4_deg	8.542
r_scangle_it	4.227
r_dihedral_angle_1_deg	3.886
r_scbond_it	2.668
r_angle_refined_deg	1.537
r_mcangle_it	1.453
r_mcbond_it	0.977
r_symmetry_vdw_refined	0.311
r_nbtor_refined	0.303
r_nbd_refined	0.209
r_symmetry_hbond_refined	0.171
r_xyhbond_nbd_refined	0.148
r_metal_ion_refined	0.11
r_chiral_restr	0.098
r_bond_refined_d	0.02
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3163
Nucleic Acid Atoms
Solvent Atoms	405
Heterogen Atoms	4

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345dtb	data collection
DENZO	data reduction
SCALEPACK	data scaling
PHASER	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.