Experiment: 1TVB

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	PEG 3350, MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 58.388	α = 90
b = 84.452	β = 90.01
c = 84.016	γ = 90

Symmetry
Space Group	P 1 21 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	CUSTOM-MADE		2004-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.97951	APS	19-BM

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	1.8	20	99	0.085	16.8	3.9	75417	74663		1	13.5

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	1.8	1.86	98.2		0.344	3.7	3.6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MOLECULAR REPLACEMENT	THROUGHOUT	1.8	10	2	75044	70516	3748	98.96	0.16743	0.16486	0.21618	RANDOM	12.691

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]
-0.69		-0.35	1.14		-0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.293
r_scangle_it	4.937
r_scbond_it	3.137
r_angle_refined_deg	1.946
r_mcangle_it	1.808
r_mcbond_it	1.011
r_symmetry_hbond_refined	0.216
r_xyhbond_nbd_refined	0.189
r_chiral_restr	0.176
r_nbd_refined	0.162

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.293
r_scangle_it	4.937
r_scbond_it	3.137
r_angle_refined_deg	1.946
r_mcangle_it	1.808
r_mcbond_it	1.011
r_symmetry_hbond_refined	0.216
r_xyhbond_nbd_refined	0.189
r_chiral_restr	0.176
r_nbd_refined	0.162
r_symmetry_vdw_refined	0.121
r_bond_refined_d	0.018
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6310
Nucleic Acid Atoms
Solvent Atoms	930
Heterogen Atoms	132

Software

Software
Software Name	Purpose
HKL-2000	data collection
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
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.