2W1Y

THE INTERDEPENDENCE OF WAVELENGTH, REDUNDANCY AND DOSE IN SULFUR SAD EXPERIMENTS: 1.540 A wavelength 180 images data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX10.1
Synchrotron site	SRS
Beamline	PX10.1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-12-06
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	78.318, 78.318, 36.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.380 - 1.730
R-factor	0.175
Rwork	0.174
R-free	0.21400
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.016
RMSD bond angle	1.502
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.730
Rmerge	0.030
Number of reflections	12516
<I/σ(I)>	68
Completeness [%]	99.9
Redundancy	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.2		PLEASE REFER TO RESEARCH PAPER, pH 4.2