1VYR

Structure of pentaerythritol tetranitrate reductase 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	2000-01-12
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	56.979, 69.058, 89.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 0.900
R-factor	0.1
R-free	0.13980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gvs
RMSD bond length	0.018
RMSD bond angle	0.041
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	0.940
High resolution limit [Å]	0.900	0.900
Rmerge	0.087	0.440
Number of reflections	68596
<I/σ(I)>	29.7	2.4
Completeness [%]	94.8	65.7
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.2		pH 6.20