1VYS

STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE W102Y MUTANT AND COMPLEXED WITH PICRIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1999-01-12
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.591, 68.330, 88.603
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.920 - 1.800
R-factor	0.14495
Rwork	0.142
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gvs
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.052	0.224
Number of reflections	29340
<I/σ(I)>	10.3	2.2
Completeness [%]	88.2	92.7
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.2		pH 6.20