5IBF

Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 19a

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	2015-02-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9174
Spacegroup name	P 65 2 2
Unit cell lengths	78.097, 78.097, 265.553
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.378 - 1.700
R-factor	0.1783
Rwork	0.177
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE
RMSD bond length	0.011
RMSD bond angle	1.277
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_1977)

Data quality characteristics

	Overall
Low resolution limit [Å]	47.378
High resolution limit [Å]	1.700
Rmerge	0.087
Number of reflections	99239
<I/σ(I)>	22.01
Completeness [%]	99.6
Redundancy	26
CC(1/2)	1.000

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