7QJM

Crystal structure of an alpha/beta-hydrolase enzyme from Chloroflexus sp. MS-G (202)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	I 2 2 2
Unit cell lengths	90.680, 124.910, 169.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.330 - 2.190
R-factor	0.2172
Rwork	0.216
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d78
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.330	2.230
High resolution limit [Å]	2.190	2.190
Rmerge	0.089	3.181
Rpim	0.026	0.893
Number of reflections	49979	2460
<I/σ(I)>	14.6	0.9
Completeness [%]	100.0	100
Redundancy	13.1	13.5
CC(1/2)	0.999	0.292

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15 % PEG 3350, 0.1 M succinic acid