5KVC

Thermostable mutant of halohydrin dehalogenase (HheC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.972
Spacegroup name	P 31 2 1
Unit cell lengths	81.839, 81.839, 155.609
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.858 - 1.501
R-factor	0.1721
Rwork	0.171
R-free	0.19620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zmt
RMSD bond length	0.011
RMSD bond angle	1.092
Data reduction software	XDS (November 3, 2014)
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.860	41.860	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.047	0.031	0.577
Rmeas	0.055
Rpim	0.028
Total number of observations	363219
Number of reflections	96314	2393	17763
<I/σ(I)>	14.3
Completeness [%]	99.2	96.4	98.6
Redundancy	3.8	3.6	3.8
CC(1/2)	0.998	0.997	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	10% (w/v) PEG 8000, 20% Ethylene glycol, 0.1 M MIB pH 8.5, 0.2 M NaCl