6S2Q

Mycobacterial hydrolase 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.54980
Spacegroup name	P 1 21 1
Unit cell lengths	96.955, 46.103, 103.247
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	50.026 - 2.500
R-factor	0.1894
Rwork	0.187
R-free	0.23290
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.030	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.085	0.433
Rmeas	0.089	0.464
Rpim	0.025	0.162
Number of reflections	27533	1685
<I/σ(I)>	26.1	4.3
Completeness [%]	88.7	49.8
Redundancy	12.2	7.8
CC(1/2)	0.999	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	MES pH 6.0, sodium iodide, PEG 6000