1ME5

Crystal Structure of Mycobacterium Tuberculosis Alkylperoxidase AhpD H132Q Mutant

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6		AMMONIUM ACETATE, SODIUM CITRATE, PEG 4000, MOPS, KCL, EDTA, GLYCEROL, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 110K

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.35

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 100.119	α = 90
b = 58.652	β = 120.47
c = 88.914	γ = 90

Symmetry
Space Group	C 1 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	110	CCD	ADSC QUANTUM 4	mirrors	2002-04-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6	0.87	SRS	PX9.6

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	2.4	50	93.6			17576	16445	2	2	50.165

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.4	2.51	87.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1LW1	2.4	50	2	16755	16445	1648	93.6	0.2394	0.2349	0.2234	0.3504	random	45.13

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]
-3.86		2.42	2.95		0.91

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	19.5
c_dihedral_angle_d	19.47033
c_scangle_it	6.144
c_mcangle_it	4.845
c_scbond_it	4.229
c_mcbond_it	3.154
x_angle_deg	1.4
c_angle_deg	1.38725
c_improper_angle_d	0.95348
x_improper_angle_d	0.95

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	19.5
c_dihedral_angle_d	19.47033
c_scangle_it	6.144
c_mcangle_it	4.845
c_scbond_it	4.229
c_mcbond_it	3.154
x_angle_deg	1.4
c_angle_deg	1.38725
c_improper_angle_d	0.95348
x_improper_angle_d	0.95
x_bond_d	0.008
c_bond_d	0.007785

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3845
Nucleic Acid Atoms
Solvent Atoms	370
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
CNS	refinement
CNS	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 R01GM133198.