7ZSU

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	2018-12-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	137.195, 68.896, 144.104
Unit cell angles	90.00, 93.96, 90.00

Refinement procedure

Resolution	60.200 - 2.200
R-factor	0.2104
Rwork	0.209
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xn8
RMSD bond length	0.003
RMSD bond angle	0.581
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]	63.510	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.072	0.480
Rpim	0.046	0.314
Number of reflections	68265	4587
<I/σ(I)>	9.1	2.6
Completeness [%]	99.8	99.5
Redundancy	3.4
CC(1/2)	0.996	0.662

Crystallization Conditions

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