Experiment: 2P61

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	294	100mM Tris-HCl pH 7.0, 16% Ethanol, VAPOR DIFFUSION, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
3.08	60.11

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 28.699	α = 90
b = 78.874	β = 90
c = 102.432	γ = 90

Symmetry
Space Group	P 2 2 21

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	MAR CCD 165 mm		2007-03-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.97958	APS	31-ID

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	2.7	27.64	99.7	0.094	0.094	16.3	5.6	6874	6874			87.1

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	2.7	2.85	99.9		0.558	0.558	2.3	5.8	986

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	SAD	THROUGHOUT	2.7	20	6835	6835	318	99.61	0.257	0.255	0.288	RANDOM	75.176

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]
-0.48			-0.19		0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.492
r_dihedral_angle_3_deg	24.66
r_dihedral_angle_4_deg	21.855
r_dihedral_angle_1_deg	7.77
r_scangle_it	5.836
r_scbond_it	3.634
r_angle_refined_deg	2.445
r_mcangle_it	2.223
r_mcbond_it	1.407
r_symmetry_vdw_refined	0.354

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.492
r_dihedral_angle_3_deg	24.66
r_dihedral_angle_4_deg	21.855
r_dihedral_angle_1_deg	7.77
r_scangle_it	5.836
r_scbond_it	3.634
r_angle_refined_deg	2.445
r_mcangle_it	2.223
r_mcbond_it	1.407
r_symmetry_vdw_refined	0.354
r_nbtor_refined	0.326
r_symmetry_hbond_refined	0.291
r_nbd_refined	0.273
r_xyhbond_nbd_refined	0.196
r_chiral_restr	0.147
r_bond_refined_d	0.027
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	949
Nucleic Acid Atoms
Solvent Atoms	9
Heterogen Atoms

Software

Software
Software Name	Purpose
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345	data collection
MOSFLM	data reduction
CCP4	data scaling
SHELXD	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.