7WKQ

Crystal Structure of halohydrin dehalogenase from Acidimicrobiia bacterium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	86.823, 103.047, 105.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.330 - 2.890
R-factor	0.2219
Rwork	0.219
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i9v
RMSD bond length	0.012
RMSD bond angle	1.632
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.330	3.000
High resolution limit [Å]	2.890	2.890
Rmerge	0.081	1.080
Rpim	0.027	0.338
Number of reflections	41486	4246
<I/σ(I)>	31.23	2.68
Completeness [%]	99.6	98.79
Redundancy	9.9	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350