8HP6

Crystal structure of (S)-2-haloacid dehalogenase D12A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-09-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 3
Unit cell lengths	151.726, 151.726, 151.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.800 - 2.200
R-factor	0.1678
Rwork	0.166
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.008
RMSD bond angle	0.936
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.980	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.123	0.984
Number of reflections	59134	4557
<I/σ(I)>	20.8	3.7
Completeness [%]	100.0	100
Redundancy	19.1
CC(1/2)	0.999	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	1.2 M Potassium sodium tartrate tetrahydrate, 0.1 M Bis-Tris propane pH 7.0