3BB0

Crystal Structure of a Trapped Phosphate-Intermediate in Vanadium Apochloroperoxidase Catalyzing a Dephosphorylation Reaction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-06-14
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.05
Spacegroup name	H 3
Unit cell lengths	128.060, 128.060, 103.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.900 - 1.500
R-factor	0.17391
Rwork	0.173
R-free	0.19391
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vns
RMSD bond length	0.009
RMSD bond angle	1.229
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.062	0.317
Number of reflections	100278
<I/σ(I)>	8.2	3.5
Completeness [%]	99.1	96
Redundancy	1.8	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	3 micro-l of protein solution (5mg/ml in 5mM MOPS, pH 7.5), 3 micro-l precipitating buffer (1.7M ammonium sulfate, 0.1M Tris-HCl, pH 8.0, 0.3 micro-l 10mM cysteine-HCl) , VAPOR DIFFUSION, HANGING DROP, temperature 277K