1SCJ

CRYSTAL STRUCTURE OF SUBTILISIN-PROPEPTIDE COMPLEX

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	108
Detector technology	IMAGE PLATE
Collection date	1996-06
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 2
Unit cell lengths	73.544, 92.210, 47.415
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.174 *
Rwork	0.173
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1CSE AND 1SPB
RMSD bond length	0.012
RMSD bond angle	25.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (0.3)
Refinement software	CNS (0.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	1.800	2.000
Rmerge	0.075 *	0.138 *
Total number of observations	248934 *
Number of reflections	30444
<I/σ(I)>	34
Completeness [%]	87.0	60
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	20 *	pH 6.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG4000	20 (%(v/v))
3	1	reservoir	sodium cacodylate	0.1 (M)
4	1	reservoir	sodium acetate	0.2 (M)