1BE8

TRANS-CINNAMOYL-SUBTILISIN IN WATER

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	1997-05-13
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	76.965, 55.039, 53.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 * - 2.200
R-factor	0.184 *
Rwork	0.180
R-free	0.22500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sca
RMSD bond length	0.010
RMSD bond angle	26.300 *
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	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.104 *	0.415 *
Total number of observations	57568 *
Number of reflections	10663 *	1089 *
<I/σ(I)>	15	4.9
Completeness [%]	88.6	72.3
Redundancy	5.4	4

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 WATER AND N-TRANS-CINNAMOYL IMIDAZOLE WAS ADDED., pH 3.0

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	ammonium sulfate	10 (%)