Experiment: 3O5D

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Q1C	PDB entry 1Q1C

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	293	0.2M (NH4)3-citrate, 20% PEG3350, pH 7.0, vapor diffusion, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.1	60.32

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 113.73	α = 90
b = 113.73	β = 90
c = 112.126	γ = 90

Symmetry
Space Group	I 41

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 315r		2006-08-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.000	ESRF	ID29

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	4	80.42	99.6	0.177	0.177	6.4	3.4	6065	6065

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	4	4.22	99.8		0.71	0.71	1.1	3.4	881

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1Q1C	4	20	6023	275	99.65	0.3187	0.3174	0.3438	RANDOM	164.8201

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]
9.22			9.22		-18.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.512
r_dihedral_angle_3_deg	14.213
r_dihedral_angle_4_deg	12.261
r_dihedral_angle_1_deg	4.658
r_angle_refined_deg	0.815
r_nbtor_refined	0.296
r_scangle_it	0.255
r_symmetry_vdw_refined	0.205
r_symmetry_hbond_refined	0.166
r_nbd_refined	0.164

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.512
r_dihedral_angle_3_deg	14.213
r_dihedral_angle_4_deg	12.261
r_dihedral_angle_1_deg	4.658
r_angle_refined_deg	0.815
r_nbtor_refined	0.296
r_scangle_it	0.255
r_symmetry_vdw_refined	0.205
r_symmetry_hbond_refined	0.166
r_nbd_refined	0.164
r_scbond_it	0.143
r_mcangle_it	0.14
r_xyhbond_nbd_refined	0.127
r_mcbond_it	0.077
r_chiral_restr	0.056
r_bond_refined_d	0.006
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3742
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.