7PW1

Crystal structure of ancestral haloalkane dehalogenase AncLinB-DmbA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 43 21 2
Unit cell lengths	68.897, 68.897, 156.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.040 - 1.500
R-factor	0.14017
Rwork	0.138
R-free	0.17395
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qvb
RMSD bond length	0.046
RMSD bond angle	2.968
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.040	1.590
High resolution limit [Å]	1.500	1.500
Number of reflections	61367	9534
<I/σ(I)>	13.68	1.65
Completeness [%]	99.6	97.8
Redundancy	10.45
CC(1/2)	0.990	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	30% PEG 4000, 0.1 M sodium citrate pH 5.6, 0.2 M ammonium acetate