7QQ7

Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with an inhibitor at partial occupancy with PEG

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 EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.308, 65.191, 128.409
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.800 - 1.600
R-factor	0.1652
Rwork	0.164
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xkr
RMSD bond length	0.009
RMSD bond angle	1.072
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]	55.310	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.072	0.795
Rmeas		0.864
Rpim	0.041
Number of reflections	62174	3085
<I/σ(I)>	12.1	2.2
Completeness [%]	100.0	100
Redundancy	6.6	6.5
CC(1/2)	0.998	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277.15	8% PEG 20000, 8% PEG 550MME, 0.1M sodium acetate pH4.5, 0.2M KBr