3P62

Wild-type pentaerythritol tetranitrate reductase containing a C-terminal 8-histidine tag

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-01
Detector	ADSC QUANTUM 1
Wavelength(s)	1.07
Spacegroup name	P 21 21 21
Unit cell lengths	58.961, 68.954, 88.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.970 - 1.400
R-factor	0.1273
Rwork	0.126
R-free	0.15590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h50
RMSD bond length	0.012
RMSD bond angle	1.436
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.21)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.393	37.242	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.067	0.045	0.290
Rmeas		0.054	0.345
Rpim		0.028	0.184
Total number of observations		8006	35528
Number of reflections	71252
<I/σ(I)>	12.7	27.2	3.8
Completeness [%]	99.5	95.3	99.9
Redundancy	3.4	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	100mM sodium cacodylate, 100 mM sodium acetate, 16-18% isopropanol, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K