5ABQ

CRYSTAL STRUCTURE ANALYSIS OF FUNGAL VERSATILE PEROXIDASE FROM PLEUROTUS ERYNGII. MUTANT VPi-SS. MUTATED RESIDUES T2K, A49C, A61C, D69S, T70D, S86E, A131K, D146T, Q202L, Q219K, H232E, Q239R, L288R, S301K, A308R,A309K AND A314R.

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	45.915, 68.763, 87.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.909 - 2.293
R-factor	0.2532
Rwork	0.248
R-free	0.30040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fmu
RMSD bond length	0.003
RMSD bond angle	0.772
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	2.430
High resolution limit [Å]	2.300	2.300
Rmerge	0.120	0.560
Number of reflections	12985
<I/σ(I)>	13.9	3.2
Completeness [%]	99.9	99.5
Redundancy	10.3	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.1 M SODIUM CITRATE BUFFER AT PH 5.4, 12% PEG 4000 AND 0.2 M CALCIUM ACETATE