3DMR

STRUCTURE OF DMSO REDUCTASE FROM RHODOBACTER CAPSULATUS AT PH 7.0

Experimental procedure

Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.5
Synchrotron site	SRS
Beamline	PX9.5
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1996-11-15
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	80.450, 80.450, 229.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.181 *
Rwork	0.181
R-free	0.24200
Structure solution method	DIFFERENCE MAPS FROM OXIDISED STRUCTURE (BNL-5270)
RMSD bond length	0.004 *
RMSD bond angle	1.300 *
Data reduction software	MOSFLM
Data scaling software	CCP4
Phasing software	CCP4
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.670
High resolution limit [Å]	2.600	2.500
Rmerge	0.097 *	0.217
Total number of observations	55133 *
Number of reflections	21981
<I/σ(I)>	5.7	3.2
Completeness [%]	83.8	76.3
Redundancy	2.5	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7	22 *	0.1M CITRATE BUFFER, PH 4.8 - 5.2 20 - 3% PEG 4000 20% ETHANOL. CRYSTALS SOAKED IN 0.1M MES. PH 7.0 BEFORE DATA COLLECTION. CRYSTALS WERE SOAKED IN 0.1M MES BUFFER AT PH 7.0 FOR 10 MINUTES BEFORE DATA COLLECTION.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	8 (mg/ml)
2	1	drop	sodium citrate	0.1 (M)
3	1	drop	ethanol	20 (%)
4	1	drop	PEG4000	10 (%)
5	1	reservoir	PEG4000	25 (%)