Experiment: 4YC6

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8.3	277	16-18% PEG 10 000, 0.1M imidazole pH 8.2 -8.4

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.5

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 66.817	�� = 90
b = 147.531	�� = 92.06
c = 87.297	�� = 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 4		2008-12-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9795	Diamond	I02

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	2.6	75.09	97	0.094	0.084	16.6	5.6	50462	50462

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	2.6	2.68	80.6		2.08	1.97	3.7

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	2.6	75.09	50430	1787	96.98	0.2268	0.2248	0.267	RANDOM	95.396

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]
-1.71		-2.01	4.54		-2.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.943
r_dihedral_angle_3_deg	19.959
r_dihedral_angle_4_deg	19.758
r_dihedral_angle_1_deg	10.05
r_mcangle_it	3.943
r_angle_other_deg	3.625
r_mcbond_it	2.296
r_mcbond_other	2.293
r_angle_refined_deg	1.855
r_chiral_restr	0.108

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.943
r_dihedral_angle_3_deg	19.959
r_dihedral_angle_4_deg	19.758
r_dihedral_angle_1_deg	10.05
r_mcangle_it	3.943
r_angle_other_deg	3.625
r_mcbond_it	2.296
r_mcbond_other	2.293
r_angle_refined_deg	1.855
r_chiral_restr	0.108
r_bond_refined_d	0.016
r_gen_planes_other	0.012
r_gen_planes_refined	0.009
r_bond_other_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11632
Nucleic Acid Atoms
Solvent Atoms	639
Heterogen Atoms

Software

Software
Software Name	Purpose
PDB_EXTRACT	data extraction
REFMAC	refinement
Aimless	data scaling
PHASER	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 R01GM157729.