6BY0

Crystal structure of catalase HPII from E. coli in space group P1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	69.337, 90.141, 114.764
Unit cell angles	107.10, 105.60, 95.98

Refinement procedure

Resolution	49.390 - 2.930
R-factor	0.1857
Rwork	0.183
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vu3
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE (SIMBAD)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.390	3.020
High resolution limit [Å]	2.930	2.930
Rmerge	0.174	0.506
Number of reflections	53296	4616
<I/σ(I)>	4.3
Completeness [%]	98.8
Redundancy	6
CC(1/2)	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.085 M sodium HEPES pH 7.5, 17% w/v PEG 4000, 15% v/v glycerol, 8.5% v/v isopropanol or 0.1 M HEPES pH 7.0, 20% w/v PEG 6000, 1.0 M lithium chloride