7NLW

Crystal structure of Mycobacterium tuberculosis ArgB in complex with 2-(5-methoxy-1H-indol-3-yl)acetonitrile

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	2017-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	H 3 2
Unit cell lengths	174.350, 174.350, 72.785
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.200 - 2.320
R-factor	0.2127
Rwork	0.211
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ap9
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.180	87.180	2.450
High resolution limit [Å]	2.320	7.340	2.320
Rmerge	0.071	0.051	1.190
Rmeas	0.076	0.055	1.263
Rpim	0.026	0.019	0.420
Total number of observations	157958	5181	24489
Number of reflections	18318	616	2657
<I/σ(I)>	14.8	32.6	1.8
Completeness [%]	99.7	99.8	100
Redundancy	8.6	8.4	9.2
CC(1/2)	0.999	0.998	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9.5	291	1260 mM ammonium sulphate 100 mM CHES pH 9.5 200 mM NaCl