5OIP

InhA (T2A mutant) complexed with 1-(Pyridin-3-ylmethyl)-3-(1-(pyrimidin-2-yl)piperidin-4-yl)urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9282
Spacegroup name	P 62 2 2
Unit cell lengths	99.140, 99.140, 141.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.040 - 1.710
R-factor	0.161
Rwork	0.160
R-free	0.17300
RMSD bond length	0.010
RMSD bond angle	0.990
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]	41.340	1.750
High resolution limit [Å]	1.710	1.710
Rmerge	0.101	2.876
Number of reflections	45004	3248
<I/σ(I)>	19.6	1.3
Completeness [%]	99.9	100
Redundancy	19.2	17.1
CC(1/2)	1.000	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% glycerol, 25% 1,2propanediol, 0.1M PO4. Cryo is well solution