3QBM

Crystal structure of a TetR transcriptional regulator (Caur_2221) from CHLOROFLEXUS AURANTIACUS J-10-FL at 1.80 A resolution

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M MgCl2, 20.0% PEG-8000, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.41

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 43.335	α = 90
b = 106.449	β = 110.94
c = 45.577	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	ADSC QUANTUM 315		2010-09-15	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.9537,0.9796,0.9793	ALS	8.2.2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.8	27.255	97.3	0.088	8.6	2.4	34688	34688			16.78

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	1.8	1.85	98.9		0.539	0.539	2.2	2.4	2573

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	MAD	THROUGHOUT	1.8	27.255	34661	1730	97.14	0.1672	0.1647	0.2132	RANDOM	23.7212

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]
0.86		-0.03	-0.26		-0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.466
r_dihedral_angle_4_deg	17.217
r_dihedral_angle_3_deg	12.293
r_scangle_it	7.122
r_scbond_it	4.748
r_dihedral_angle_1_deg	3.932
r_mcangle_it	2.747
r_mcbond_it	1.795
r_angle_refined_deg	1.465
r_angle_other_deg	0.967

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.466
r_dihedral_angle_4_deg	17.217
r_dihedral_angle_3_deg	12.293
r_scangle_it	7.122
r_scbond_it	4.748
r_dihedral_angle_1_deg	3.932
r_mcangle_it	2.747
r_mcbond_it	1.795
r_angle_refined_deg	1.465
r_angle_other_deg	0.967
r_mcbond_other	0.552
r_chiral_restr	0.089
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3060
Nucleic Acid Atoms
Solvent Atoms	311
Heterogen Atoms	68

Software

Software
Software Name	Purpose
SOLVE	phasing
REFMAC	refinement
SCALA	data scaling
PDB_EXTRACT	data extraction
MOSFLM	data reduction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.