1Y9B

Structure of Conserved Putative Transcriptional Factor from Vibrio cholerae O1 biovar eltor str. N16961

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	298	1.1M Sodium malonate, 0.1M Hepes, 0.5% w/v jeffamine ED-2001, pH 7.0, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.98	58.75

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 66.22	α = 90
b = 72.732	β = 90
c = 48.469	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	150	CCD	SBC-2	sagitally focused SI(111)	2004-10-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	.97944	APS	19-BM

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	2.2	48.97	97.4			22383	12046	2	2

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	2.2	2.28	97.5

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	2.2	48.97	22383	11459	587	97.14	0.22747	0.22747	0.22453	0.28598	RANDOM	24.747

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]
0.06			1.03		-1.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.063
r_dihedral_angle_3_deg	18.689
r_dihedral_angle_4_deg	18.506
r_dihedral_angle_1_deg	5.644
r_scangle_it	4.961
r_scbond_it	2.869
r_mcangle_it	1.593
r_mcbond_it	1.463
r_angle_refined_deg	1.46
r_nbtor_refined	0.279

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.063
r_dihedral_angle_3_deg	18.689
r_dihedral_angle_4_deg	18.506
r_dihedral_angle_1_deg	5.644
r_scangle_it	4.961
r_scbond_it	2.869
r_mcangle_it	1.593
r_mcbond_it	1.463
r_angle_refined_deg	1.46
r_nbtor_refined	0.279
r_xyhbond_nbd_refined	0.234
r_symmetry_hbond_refined	0.214
r_nbd_refined	0.209
r_symmetry_vdw_refined	0.177
r_chiral_restr	0.087
r_bond_refined_d	0.014
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1178
Nucleic Acid Atoms
Solvent Atoms	123
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

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.