Experiment: 2F0R

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	288	20% PEG 4000, 0.2 M ammonium sulphate, 0.1 M Tris , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.94

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 97.865	α = 90
b = 97.865	β = 90
c = 110.583	γ = 120

Symmetry
Space Group	H 3

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	BRUKER PROTEUM X8		2005-10-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.54

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	2.25	60	92.4	0.03	0.04	26.3	5.5		17160	1	1	41.713

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.255	2.314	91.73

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	1s1q	2.26	30	17062	16192	870	91.73	0.19059	0.19059	0.18768	0.24271	RANDOM	44.011

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]
-3.62	-1.81		-3.62		5.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.819
r_dihedral_angle_4_deg	29.475
r_dihedral_angle_3_deg	16.335
r_dihedral_angle_1_deg	6.695
r_scangle_it	3.855
r_scbond_it	2.573
r_angle_refined_deg	1.785
r_mcangle_it	1.462
r_mcbond_it	0.929
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.819
r_dihedral_angle_4_deg	29.475
r_dihedral_angle_3_deg	16.335
r_dihedral_angle_1_deg	6.695
r_scangle_it	3.855
r_scbond_it	2.573
r_angle_refined_deg	1.785
r_mcangle_it	1.462
r_mcbond_it	0.929
r_nbtor_refined	0.312
r_nbd_refined	0.225
r_xyhbond_nbd_refined	0.191
r_symmetry_hbond_refined	0.187
r_symmetry_vdw_refined	0.118
r_chiral_restr	0.111
r_bond_refined_d	0.02
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2314
Nucleic Acid Atoms
Solvent Atoms	241
Heterogen Atoms	10

Software

Software
Software Name	Purpose
REFMAC	refinement
SAINT	data reduction
CCP4	data scaling
MOLREP	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 R01GM133198.