5LIE

Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with imidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2009-04-07
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.930, 70.050, 233.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.994 - 1.799
R-factor	0.1681
Rwork	0.166
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oxa
RMSD bond length	0.016
RMSD bond angle	1.444
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.994
High resolution limit [Å]	1.799	1.799
Rmerge	0.034	0.423
Number of reflections	90448
<I/σ(I)>	13.4
Completeness [%]	99.6
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	2 M sodium sulphate, 0.1 M Tris pH 6.5