Experiment: 3Q12

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3Q10

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.1 M Bis-Tris, 20% PEG-5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.39

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 44.73	α = 100.67
b = 77.054	β = 95.33
c = 98.757	γ = 94.43

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	CCD	ADSC QUANTUM 315		2010-11-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9792	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	1.58	36.7	87.4	0.042	17.2	2.1	153768	153768			29.7

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)
	1.58	1.61	41.7		0.267	2.94	1.9	3691

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	3Q10	1.58	36.69	153765	153765	7730	87.24	0.1519	0.1519	0.1496	0.1951	RANDOM	28.2763

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]
-0.8	-0.04	0.26	-0.93	0.92	2.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.282
r_dihedral_angle_4_deg	16.07
r_dihedral_angle_3_deg	13.543
r_scangle_it	6.189
r_dihedral_angle_1_deg	5.74
r_scbond_it	4.118
r_mcangle_it	2.758
r_mcbond_it	1.766
r_rigid_bond_restr	1.676
r_angle_refined_deg	1.668

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.282
r_dihedral_angle_4_deg	16.07
r_dihedral_angle_3_deg	13.543
r_scangle_it	6.189
r_dihedral_angle_1_deg	5.74
r_scbond_it	4.118
r_mcangle_it	2.758
r_mcbond_it	1.766
r_rigid_bond_restr	1.676
r_angle_refined_deg	1.668
r_angle_other_deg	0.984
r_mcbond_other	0.562
r_chiral_restr	0.225
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8920
Nucleic Acid Atoms
Solvent Atoms	1154
Heterogen Atoms	42

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
SBC-Collect	data collection
HKL-3000	data reduction
HKL-3000	data scaling
MOLREP	phasing
HKL-3000	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.