4IY1

Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) with chloride bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-13
Detector	RAYONIX MX-225
Wavelength(s)	0.8726
Spacegroup name	P 43 21 2
Unit cell lengths	104.682, 104.682, 121.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.680 - 2.100
R-factor	0.20709
Rwork	0.204
R-free	0.25861
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 1PWZ
RMSD bond length	0.010
RMSD bond angle	1.133
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.400
High resolution limit [Å]	2.100
Rmerge	0.099
Number of reflections	39469
<I/σ(I)>	8.5
Completeness [%]	98.7
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12.5% (w/v) PEG 8000,0.2 M Magnesium Chloride, 0.1 M Tris-Cl pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K