7ATJ

RECOMBINANT HORSERADISH PEROXIDASE C1A COMPLEX WITH CYANIDE AND FERULIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1998-10
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	40.868, 66.930, 119.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.000 - 1.470
R-factor	0.16 *
R-free	0.20300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1atj
RMSD bond length	0.010
RMSD bond angle	0.026
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.072	0.258
Total number of observations	379088 *
Number of reflections	51544
Completeness [%]	91.2	82.7
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	10 *	16% (W/V) PEG 4000, 0.2 M CALCIUM ACETATE AND 0.1 M CACODYLATE BUFFER, PH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	20 (%(w/v))
2	1	reservoir		0.2 (M)
3	1	reservoir	cacodylate	0.1 (M)