5IBI

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

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	2015-05-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	77.822, 77.822, 265.088
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.254 - 2.200
R-factor	0.1971
Rwork	0.194
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.004
RMSD bond angle	1.037
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]	47.254	2.278
High resolution limit [Å]	2.200	2.200
Rmerge	0.162	0.282
Number of reflections	45602
<I/σ(I)>	11.49	7.3
Completeness [%]	99.9	99.35
Redundancy	12.1	12.7
CC(1/2)	0.991

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 5.5-6.1