5IBG

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

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 PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	79.250, 79.250, 261.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.625 - 2.100
R-factor	0.2052
Rwork	0.203
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.003
RMSD bond angle	0.726
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]	39.625
High resolution limit [Å]	2.100
Rmerge	0.137
Number of reflections	29145
<I/σ(I)>	22.01
Completeness [%]	99.1
Redundancy	18.6
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