3ZCH

Ascorbate peroxidase W41A-H42M mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 42 21 2
Unit cell lengths	82.629, 82.629, 74.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.080 - 2.000
R-factor	0.1551
Rwork	0.153
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oaf
RMSD bond length	0.007
RMSD bond angle	1.243
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE: 1.8_1069))

Data quality characteristics

	Overall
Low resolution limit [Å]	82.760
High resolution limit [Å]	2.000
Rmerge	0.070
Number of reflections	18087
<I/σ(I)>	6.61
Completeness [%]	99.8
Redundancy	7.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		LISO4 2.5M, HEPES 100 MM PH 8.5