6SP5

Structure of hyperstable haloalkane dehalogenase variant DhaA115

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.860999
Spacegroup name	P 1 21 1
Unit cell lengths	70.188, 68.121, 83.916
Unit cell angles	90.00, 104.82, 90.00

Refinement procedure

Resolution	48.074 - 1.600
R-factor	0.1589
Rwork	0.158
R-free	0.17830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hzg
RMSD bond length	0.006
RMSD bond angle	0.844
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.074	48.070	1.630
High resolution limit [Å]	1.600	8.700	1.600
Rmerge	0.074	0.037	0.632
Rmeas	0.080	0.040	0.687
Rpim	0.030	0.015	0.266
Number of reflections	99102	656	4816
<I/σ(I)>	13.7
Completeness [%]	98.3	99.5	96.9
Redundancy	6.8	6.9	6.5
CC(1/2)	0.999	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	PEG3350, potassium isothiocyanate, Bis-tris propane