1BFU

SUBTILISIN CARLSBERG IN 20% DIOXANE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	1998-01-17
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	77.555, 55.173, 53.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.187
Rwork	0.187
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1af4
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.8)
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.129 *	0.357 *
Total number of observations	44882 *
Number of reflections	11408	1195 *
<I/σ(I)>	9.9	3.9
Completeness [%]	93.8	85
Redundancy	3.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5.6		PROTEIN WAS CRYSTALLIZED FROM 13% SODIUM SULFATE, 30 MM CACODYLATE, PH 5.6; THEN CROSS-LINKED WITH 10% GLUTARALDEHYDE IN 13% SODIUM SULFATE, 30 MM CACODYLATE, PH 7.5, WASHED WITH DISTILLED WATER, AND TRANSFERRED TO 20% DIOXANE.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	cacodylate	330 (mM)
2	1	1	sodium sulfate	13 (%sat)