1H5H

X-ray induced reduction of horseradish peroxidase C1A Compound III (44-56% dose)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	40.318, 67.392, 117.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.190 - 1.600
R-factor	0.193
Rwork	0.193
R-free	0.21800
Structure solution method	OTHER
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.200	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.084	0.231
Number of reflections	36710
<I/σ(I)>	8.8	3.6
Completeness [%]	85.1	67.3
Redundancy	2.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		20% (W/V) PEG 4000, 0.2 M CALCIUM ACETATE, 0.1 M CACODYLATE BUFFER, PH 6.5