5IBE

Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	77.275, 77.275, 263.897
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.982 - 1.624
R-factor	0.1605
Rwork	0.160
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.004
RMSD bond angle	1.034
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	46.982
High resolution limit [Å]	1.624
Rmerge	0.088
Number of reflections	111039
<I/σ(I)>	20.35
Completeness [%]	99.8
Redundancy	26
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.5-2.1 M ammonium sulfate and 0.1 M sodium MES or Cacodylate from pH 5.5-6.15