2VV5

The open structure of MscS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	230.880, 126.620, 123.220
Unit cell angles	90.00, 90.42, 90.00

Refinement procedure

Resolution	123.090 - 3.450
R-factor	0.294
Rwork	0.293
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oau
RMSD bond length	0.012
RMSD bond angle	1.247
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.000	3.550
High resolution limit [Å]	3.450	3.450
Rmerge	0.080	0.800
Number of reflections	46433
<I/σ(I)>	12	1.8
Completeness [%]	99.0	99
Redundancy	4.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		THE BEST CRYSTALS (BY VISUAL INSPECTION) WERE OBTAINED USING 0.1M HEPES PH 7.2, 0.2 M SODIUM FORMATE, 14 % PEG3350, 8 % GLYCEROL AS PRECIPITANT. PRIOR TO DATA COLLECTION, CRYSTALS WERE TRANSFERRED INTO A SOLUTION CONTAINING 40MM TRIS PH 7.5, 0.01% FOS-CHOLINE-14, 0.15 M NACL, 0.3 M SODIUM FORMATE, 20% GLYCEROL AND 22% PEG3350.