5H01

The crystal structure of D-2-halacid dehalogenase mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	89.713, 97.181, 93.750
Unit cell angles	90.00, 107.53, 90.00

Refinement procedure

Resolution	48.591 - 2.194
R-factor	0.2562
Rwork	0.253
R-free	0.31220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bjx
RMSD bond length	0.009
RMSD bond angle	1.210
Data scaling software	HKL-2000 (2000)
Phasing software	Coot (0.8.2)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.591	2.230
High resolution limit [Å]	2.190	2.190
Rmerge	0.178
Number of reflections	75088
<I/σ(I)>	7.8
Completeness [%]	95.6
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	MES, PEG 20000, PEG 8000, potassium sodium tartrate tetrahydrate