2QZ8

Crystal structure of Mycobacterium tuberculosis Leucine response regulatory protein (LrpA)

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6	291.5	70mM Sodium acetate, 20% Glycerol, 5.6% PEG 4000, pH 6.0, VAPOR DIFFUSION, temperature 291.5K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.06

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 146.284	α = 90
b = 149.9	β = 90
c = 62.506	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	CCD	ADSC QUANTUM 4		2003-06-21	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.96400, 1.00000	APS	14-ID-B

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	2.16	105.41	99	0.0261	30.1	1.88		67785			27.273

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	2.16	2.26	89.8		0.0521	0.055	16.7	1.73

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	2.16	29.09	67785	3781	95.7	0.2156	0.2156	0.255	RANDOM	30.949

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]
-0.2			-0.4		0.6

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	11.056
f_angle_deg	0.743
f_bond_d	0.005
f_angle_deg_na
f_angle_deg_prot
f_dihedral_angle_d_na
f_dihedral_angle_d_prot
f_improper_angle_d
f_improper_angle_d_na
f_improper_angle_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	11.056
f_angle_deg	0.743
f_bond_d	0.005
f_angle_deg_na
f_angle_deg_prot
f_dihedral_angle_d_na
f_dihedral_angle_d_prot
f_improper_angle_d
f_improper_angle_d_na
f_improper_angle_d_prot
f_mcbond_it
f_mcangle_it
f_scbond_it
f_scangle_it

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4532
Nucleic Acid Atoms
Solvent Atoms	265
Heterogen Atoms

Software

Software
Software Name	Purpose
PHENIX	refinement
ADSC	data collection
HKL-2000	data reduction
HKL-2000	data scaling
SHARP	phasing

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.