7ZXD

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
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	137.237, 69.218, 144.140
Unit cell angles	90.00, 94.35, 90.00

Refinement procedure

Resolution	47.910 - 2.090
R-factor	0.1971
Rwork	0.196
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xn8
RMSD bond length	0.003
RMSD bond angle	0.572
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.910	2.130
High resolution limit [Å]	2.090	2.090
Rmerge	0.054	0.470
Rmeas	0.058
Rpim	0.022	0.200
Number of reflections	79538	4496
<I/σ(I)>	19.5	3.1
Completeness [%]	99.3	99.2
Redundancy	6.9
CC(1/2)	0.999	0.904

Crystallization Conditions

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