7QY3

Crystal structure of the halohydrin dehalogenase HheG D114C mutant cross-linked with BMOE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-06
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.976254
Spacegroup name	P 31 2 1
Unit cell lengths	195.080, 195.080, 195.064
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.310 - 2.720
R-factor	0.2133
Rwork	0.211
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o30
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20-4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	168.940	168.940	2.870
High resolution limit [Å]	2.720	8.620	2.720
Rmerge	0.177	0.051	1.378
Rmeas	0.181	0.052	1.415
Rpim	0.039	0.011	0.318
Total number of observations	2388880	79121	323556
Number of reflections	114438	3868	16607
<I/σ(I)>	15.6	50.8	2.6
Completeness [%]	100.0	100	100
Redundancy	20.9	20.5	19.5
CC(1/2)	0.999	0.999	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	46 mM HEPES pH 7.34, 5.33 % (w/v) PEG 8000