Experiment: 2P09

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8.5	298	250 mM sodium citrate, 100 mM sodium phosphate, 10 mM ATP, 300 mM sodium chloride, and 0.4-0.8% x/v polyethylene glycol 400, pH 8.5, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
4.31	71.48

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 72.791	α = 90
b = 72.791	β = 90
c = 54.752	γ = 120

Symmetry
Space Group	P 32 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	IMAGE PLATE	RIGAKU RAXIS IV		2006-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.541

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	1.65	50	99.1	0.056	17.4	5		20360

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	1.65	1.71	96.9		0.586		4.7	1981

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.65	27.32	20344	1044	99.13	0.177	0.177	0.195	RANDOM	24.562

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]
0.89	0.44		0.89		-1.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.509
r_dihedral_angle_4_deg	17.806
r_dihedral_angle_3_deg	14.078
r_scangle_it	5.496
r_dihedral_angle_1_deg	5.117
r_scbond_it	3.284
r_mcangle_it	2.02
r_angle_refined_deg	1.974
r_mcbond_it	1.236
r_nbtor_refined	0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.509
r_dihedral_angle_4_deg	17.806
r_dihedral_angle_3_deg	14.078
r_scangle_it	5.496
r_dihedral_angle_1_deg	5.117
r_scbond_it	3.284
r_mcangle_it	2.02
r_angle_refined_deg	1.974
r_mcbond_it	1.236
r_nbtor_refined	0.31
r_symmetry_hbond_refined	0.228
r_nbd_refined	0.2
r_symmetry_vdw_refined	0.17
r_xyhbond_nbd_refined	0.159
r_chiral_restr	0.145
r_bond_refined_d	0.02
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	583
Nucleic Acid Atoms
Solvent Atoms	110
Heterogen Atoms	49

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing
SHARP	phasing
SOLOMON	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
HKL-2000	data reduction

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.