8S4M

Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with an inhibitor

This is a non-PDB format compatible entry.

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	2019-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	136.899, 68.848, 144.124
Unit cell angles	90.00, 93.92, 90.00

Refinement procedure

Resolution	68.290 - 2.100
R-factor	0.2137
Rwork	0.212
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.619
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.290	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.071	0.861
Rmeas	0.084	1.022
Rpim	0.046	0.545
Number of reflections	78300	4463
<I/σ(I)>	9.1	1.4
Completeness [%]	99.9
Redundancy	3.3
CC(1/2)	0.995	0.585

Crystallization Conditions

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