4ATJ

DISTAL HEME POCKET MUTANT (H42E) OF RECOMBINANT HORSERADISH PEROXIDASE IN COMPLEX WITH BENZHYDROXAMIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	290
Detector technology	IMAGE PLATE
Collection date	1997-07
Detector	RIGAKU
Spacegroup name	P 1 21 1
Unit cell lengths	74.930, 62.270, 78.230
Unit cell angles	90.00, 104.27, 90.00

Refinement procedure

Resolution	45.000 - 2.500
Rwork	0.162
R-free	0.19200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2atj
RMSD bond length	0.006
RMSD bond angle	24.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.132	0.390
Total number of observations	79639 *
Number of reflections	23302 *
<I/σ(I)>	7	3
Completeness [%]	95.4 *	95.4
Redundancy	3.4 *	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	283 *	pH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	H42E	5.7 (mg/ml)
2	1	reservoir	BHA	2.5 (mM)
3	1	reservoir		1.2 (M)
4	1	reservoir	cacodylate	0.1 (M)	pH6.5