5IBH

Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26h

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	2014-12-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	77.140, 77.140, 267.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.395 - 2.020
R-factor	0.1781
Rwork	0.177
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.007
RMSD bond angle	1.207
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.395	2.092
High resolution limit [Å]	2.020	2.020
Rmerge	0.114	0.770
Number of reflections	32000
<I/σ(I)>	20.61	5.36
Completeness [%]	100.0	99.97
Redundancy	19.1	19.2
CC(1/2)	0.999

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