7P5T

Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216

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	2019-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.728, 65.717, 129.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.530 - 1.300
R-factor	0.138
Rwork	0.137
R-free	0.16170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xkr
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.720	1.320
High resolution limit [Å]	1.300	1.300
Rmeas	0.057
Rpim		0.545
Number of reflections	116304	5347
<I/σ(I)>	11.4	1
Completeness [%]	99.3	91.9
Redundancy	5.7	2.3
CC(1/2)	1.000	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	8% PEG 20,000, 8% PEG 550 MME, sodium acetate pH4.5, 0.1M potassium bromide