Experiment: 2H00

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	300	1.7M Ammonium Sulfate, 0.2M K/Na Tartrate, 0.1M Na Citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 300K

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.62

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 133.737	α = 90
b = 133.737	β = 90
c = 78.833	γ = 120

Symmetry
Space Group	P 31 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	100	CCD	ADSC QUANTUM 4		2006-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.00	APS	17-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	100	98.01			51557	51557

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.07	90.6

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2	115.47	51557	51557	2751	98.01	0.2234	0.22337	0.22067	0.27401	RANDOM	43.876

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]
0.64	0.32		0.64		-0.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.941
r_dihedral_angle_3_deg	18.042
r_dihedral_angle_4_deg	16.407
r_dihedral_angle_1_deg	7.335
r_scangle_it	3.844
r_scbond_it	2.659
r_mcangle_it	1.833
r_angle_refined_deg	1.83
r_mcbond_it	1.147
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.941
r_dihedral_angle_3_deg	18.042
r_dihedral_angle_4_deg	16.407
r_dihedral_angle_1_deg	7.335
r_scangle_it	3.844
r_scbond_it	2.659
r_mcangle_it	1.833
r_angle_refined_deg	1.83
r_mcbond_it	1.147
r_nbtor_refined	0.306
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.183
r_symmetry_vdw_refined	0.172
r_chiral_restr	0.146
r_symmetry_hbond_refined	0.14
r_bond_refined_d	0.019
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5115
Nucleic Acid Atoms
Solvent Atoms	199
Heterogen Atoms	88

Software

Software
Software Name	Purpose
REFMAC	refinement
CrystalClear	data reduction
HKL-2000	data scaling
SOLVE	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.