6SP8

Structure of hyperstable haloalkane dehalogenase variant DhaA115 prepared by the 'soak-and-freeze' method under 150 bar of krypton pressure

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 21 21 21
Unit cell lengths	67.978, 82.045, 144.176
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.203 - 1.550
R-factor	0.1611
Rwork	0.160
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sp5
RMSD bond length	0.006
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.460	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.066	0.880
Rmeas	0.068	0.915
Rpim	0.019	0.246
Total number of observations	1563200
Number of reflections	116195	5552
<I/σ(I)>	22.1
Completeness [%]	99.0	96.6
Redundancy	13.5	13.5
CC(1/2)	1.000	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	PEG 3350, Bis-tris propane, potassium isothiocyanate