5IBJ

Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 65 2 2
Unit cell lengths	77.670, 77.670, 264.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.656 - 2.500
R-factor	0.1814
Rwork	0.176
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.004
RMSD bond angle	0.755
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.660	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.256	0.969
Number of reflections	17231
<I/σ(I)>	15.6	3.9
Completeness [%]	99.7	97
Redundancy	18	16.3
CC(1/2)	0.994

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