7QNN

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 XE 16M
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	54.364, 120.020, 145.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.810 - 2.470
R-factor	0.2021
Rwork	0.200
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iw0
RMSD bond length	0.004
RMSD bond angle	0.713
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]	145.610	2.570
High resolution limit [Å]	2.470	2.470
Rmerge	0.220	1.600
Rpim	0.063	0.453
Number of reflections	17538	1939
<I/σ(I)>	7.8	1
Completeness [%]	100.0	100
Redundancy	12.8	13.1
CC(1/2)	0.991	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277.14	22% PEG 800, 0.1M Cacodylate pH 5.0, 0.2M Sodium acetate trihydrate.