1AF4

CRYSTAL STRUCTURE OF SUBTILISIN CARLSBERG IN ANHYDROUS DIOXANE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	1996-03-07
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	77.000, 55.200, 53.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 2.600
R-factor	0.161
Rwork	0.161
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sbc
RMSD bond length	0.012
RMSD bond angle	25.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.000	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.142 *	0.387 *
Total number of observations	39403 *
Number of reflections	7111	745 *
<I/σ(I)>	6.2	4.3
Completeness [%]	96.0	96.2 *
Redundancy	5.5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	5.6		Neidhart, D.J., (1988) Protein Eng., 2, 271. *

Crystallization Reagents in Literatures

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