1BE6

TRANS-CINNAMOYL-SUBTILISIN IN ANHYDROUS ACETONITRILE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	1997-04-30
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	76.409, 55.261, 52.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.150
R-factor	0.197
Rwork	0.197
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1scb
RMSD bond length	0.009
RMSD bond angle	26.700 *
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]	14.000	2.200
High resolution limit [Å]	2.150	2.150
Rmerge	0.053 *	0.155 *
Total number of observations	44825 *
Number of reflections	11217	1038 *
<I/σ(I)>	10.1	9
Completeness [%]	88.5	77.3 *
Redundancy	4.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		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 ANHYDROUS ACETONITRILE N-TRANS-CINNAMOYL IMIDAZOLE WAS THEN ADDED

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	glutaraldehyde	10 (%)
2	1	1	cacodylate	30 (mM)
3	1	1		10 (%)