4A7D

X-ray crystal structure of HEWL flash-cooled at high pressure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-21
Detector	DECTRIS PILATUS 2M
Spacegroup name	P 43 21 2
Unit cell lengths	77.222, 77.222, 37.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.305 - 1.497
R-factor	0.1767
Rwork	0.175
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	193l
RMSD bond length	0.007
RMSD bond angle	1.039
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.500
Rmerge	0.110
Number of reflections	18506
<I/σ(I)>	18.4
Completeness [%]	99.7
Redundancy	25.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		0.1 M SODIUM ACETATE, 15% (W/V) SODIUM CHLORIDE, PH 4.6