7QJL

Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	55.522, 66.170, 130.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.060 - 1.380
R-factor	0.1507
Rwork	0.150
R-free	0.17050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xkr
RMSD bond length	0.013
RMSD bond angle	1.382
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.170	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.087	1.509
Rpim	0.035	0.636
Number of reflections	99205	4848
<I/σ(I)>	8.2	1.1
Completeness [%]	100.0	100
Redundancy	6.9	6.4
CC(1/2)	0.996	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277.15	8% w/v PEG 20,000, 8% v/v PEG 550 MME, 0.1M Sodium acetate pH 4.5, 0.25M KBr