7QKE

Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant)

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	2019-12-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	54.010, 119.523, 145.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.700 - 2.300
R-factor	0.1931
Rwork	0.191
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iw0
RMSD bond length	0.003
RMSD bond angle	0.570
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]	49.220	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.159	1.202
Rpim	0.046	0.355
Number of reflections	21451	2058
<I/σ(I)>	11.1	1.4
Completeness [%]	100.0	100
Redundancy	13	12.3
CC(1/2)	0.994	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277.15	22% PEG8000, 0.1M sodium cacodylate pH 5.0, 0.2M sodium acetate trihydrate