5OIS

InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	105.540, 103.510, 177.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.530 - 2.240
R-factor	0.172
Rwork	0.171
R-free	0.18900
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.530	2.300
High resolution limit [Å]	2.240	2.240
Rmerge	0.083	1.371
Number of reflections	93202	6864
<I/σ(I)>	13.3	1.4
Completeness [%]	99.2	99.7
Redundancy	6.7	6.8
CC(1/2)	0.999	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	10% PEG6K, 0.1M Bicine pH9. Cryo - well + 25% ethylene glycol