5IBD

Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 24a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	77.890, 77.890, 264.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.005 - 1.770
R-factor	0.1483
Rwork	0.146
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.010
RMSD bond angle	1.256
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]	44.005	1.833
High resolution limit [Å]	1.770	1.770
Rmerge	0.136	0.616
Number of reflections	47127
<I/σ(I)>	16.33	3.6
Completeness [%]	99.5	96.16
Redundancy	21.2	12.6
CC(1/2)	0.997

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