4C65

Crystal structure of A. niger ochratoxinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-29
Detector	ADSC CCD
Spacegroup name	I 1 2 1
Unit cell lengths	210.855, 78.920, 217.000
Unit cell angles	90.00, 105.05, 90.00

Refinement procedure

Resolution	37.790 - 2.200
R-factor	0.21454
Rwork	0.213
R-free	0.24507
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c60
RMSD bond length	0.010
RMSD bond angle	1.431
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.800	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	0.480
Number of reflections	153345
<I/σ(I)>	6.1	2
Completeness [%]	87.7	73.4
Redundancy	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		16% (W/V) PEG 3000, 0.1 M CITRATE PH 5.0, 0.2 M TRI-POTASSIUM CITRATE, 3 MM N-(4- METHOXYPHENYLAZOFORMYL)-PHENYLALANINE, 0.1 MM ZNCL2