1RHS

SULFUR-SUBSTITUTED RHODANESE

Experimental procedure

Temperature [K]	100
Detector technology	IMAGE PLATE AREA DETECTOR
Collection date	1996-07
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	154.364, 49.312, 41.676
Unit cell angles	90.00, 99.81, 90.00

Refinement procedure

Resolution	25.000 - 1.360
R-factor	0.159
R-free	0.22890
RMSD bond length	0.030
RMSD bond angle	0.030
Data reduction software	XDS
Data scaling software	MARSCALE
Phasing software	SHELXL-93
Refinement software	SHELXL-93

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.400
High resolution limit [Å]	1.360	1.360 *
Rmerge	0.067	0.330
Total number of observations	131477 *
Number of reflections	56060	10176 *
<I/σ(I)>	22.6	3.7
Completeness [%]	74.0	45
Redundancy	2.2	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.4 *	20 *	pH 7.6

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	1.9 (M)
2	1	reservoir	sodium phosphate	30 (mM)