5H00

The crystal structure of D-2-haloacid dehalogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-17
Detector	MAR CCD 165 mm
Wavelength(s)	0.97776
Spacegroup name	P 21 21 21
Unit cell lengths	95.715, 109.396, 138.656
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.240 - 2.640
R-factor	0.1955
Rwork	0.193
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bjx
RMSD bond length	0.010
RMSD bond angle	1.169
Data scaling software	HKL-2000 (2000)
Phasing software	Coot (0.8.2)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	45.240
High resolution limit [Å]	2.640
Number of reflections	42453
<I/σ(I)>	9.73
Completeness [%]	97.8
Redundancy	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	MES, PEG 20000, PEG 8000, potassium sodium tartrate tetrahydrate