8S53

X-ray crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment bound in two poses

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	99
Detector technology	CCD
Collection date	2013-06-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	55.458, 65.772, 130.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.330 - 1.600
R-factor	0.1571
Rwork	0.156
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.154
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]	65.770	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.062	0.831
Rmeas	0.066	0.925
Rpim	0.023	0.390
Number of reflections	62563	2491
<I/σ(I)>	17	1.3
Completeness [%]	97.9
Redundancy	7.8
CC(1/2)	0.998	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	10% PEG 550MME WITH 100 MM POTASSIUM THIOCYANATE AND 0.1 M SODIUM ACETATE AT A PH RANGE OF 5.0-6.0.