1MN2

MANGANESE PEROXIDASE SUBSTRATE BINDING SITE MUTANT E35Q, D179N

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1995-10-03
Detector	SIEMENS
Spacegroup name	C 1 2 1
Unit cell lengths	163.240, 45.970, 53.570
Unit cell angles	90.00, 97.16, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.187
Rwork	0.187
Structure solution method	DIFFERENCE FOURIER
RMSD bond length	0.008
RMSD bond angle	1.359
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR (3.8)
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.200
High resolution limit [Å]	2.000	2.000
Rmerge	0.106 *
Total number of observations	91040 *
Number of reflections	27424
<I/σ(I)>	13.6	1.9
Completeness [%]	98.0	98
Redundancy	2.9	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5		30% PEG 8000, 0.2 M AMMONIUM SULFATE, 0.1 M SODIUM CACODYLATE BUFFER, PH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.5-9.5 (mg/ml)
2	1	drop	PEG8000	15 (%)
3	1	drop	ammonium sulfate	0.1 (M)
4	1	drop	sodium cacodylate	0.05 (M)
5	1	reservoir	sodium cacodylate	0.1 (M)