1WUW

Crystal Structure of beta hordothionin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1994-06-21
Detector	ENRAF-NONIUS FAST
Spacegroup name	P 41 21 2
Unit cell lengths	68.660, 68.660, 47.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.172
Rwork	0.172
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bhp
RMSD bond length	0.017
RMSD bond angle	0.032
Data reduction software	MADNESS
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.078	0.230
Number of reflections	8963
<I/σ(I)>		8.1
Completeness [%]	99.0	54
Redundancy	15.1	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	289	PEG 2000, citrate, ammonium sulfate, toluene sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K