2VPY

Polysulfide reductase with bound quinone inhibitor, pentachlorophenol (PCP)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-27
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	117.124, 165.194, 243.153
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.580 - 2.500
R-factor	0.283
Rwork	0.283
R-free	0.28900
Structure solution method	MAD
Starting model (for MR)	NONE
RMSD bond length	0.020
RMSD bond angle	2.600
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.120	0.630
Number of reflections	161065
<I/σ(I)>	10.6	1.6
Completeness [%]	98.9	96.8
Redundancy	4.9	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		30% PEG400, 0.1M MES PH6.5, 0.2M CACL2