7QWN

Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	137.052, 69.203, 144.540
Unit cell angles	90.00, 94.39, 90.00

Refinement procedure

Resolution	68.330 - 1.930
R-factor	0.1825
Rwork	0.180
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xn8
RMSD bond length	0.005
RMSD bond angle	0.742
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.330	1.960
High resolution limit [Å]	1.930	1.930
Rmerge	0.087	0.903
Rmeas	0.103	1.088
Rpim	0.056	0.602
Number of reflections	101498	5012
<I/σ(I)>	5.9	1.1
Completeness [%]	99.9	100
Redundancy	3.3	3.1
CC(1/2)	0.995	0.505

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	1.9 M Ammonium sulphate, 0.1 M MES, pH 6.2