5ABN

CRYSTAL STRUCTURE ANALYSIS OF FUNGAL VERSATILE PEROXIDASE FROM PLEUROTUS ERYNGII. MUTANT VPi. MUTATED RESIDUES D69S, T70D, S86E, D146T, Q202L, H232E, Q239R AND S301K.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-06
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	46.547, 68.498, 84.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.499 - 2.194
R-factor	0.213
Rwork	0.206
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fmu
RMSD bond length	0.010
RMSD bond angle	1.337
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.770
Number of reflections	14447
<I/σ(I)>	18.6	3.2
Completeness [%]	99.9	99.3
Redundancy	12.7	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.1 M SODIUM MES BUFFER AT PH 6.5, 25% PEG 4000, 0.2 M MGCL2