8A6W

Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with cholestenone

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	2015-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	65.810, 128.130, 146.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.700 - 2.090
R-factor	0.2028
Rwork	0.201
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xkr
RMSD bond length	0.003
RMSD bond angle	0.620
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.700	2.140
High resolution limit [Å]	2.090	2.090
Rmeas	0.224	1.464
Number of reflections	74246	5417
<I/σ(I)>	6	1.3
Completeness [%]	100.0	100
Redundancy	6.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277.15	2.4 M ammonium sulfate, 0.1 M sodium acetate, pH 5.5