1VSB

SUBTILISIN CARLSBERG L-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	287
Detector technology	IMAGE PLATE
Collection date	1995-06
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	53.000, 55.400, 76.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.100
R-factor	0.171
Rwork	0.171
R-free	0.24200
Structure solution method	ISOSTRUCTURAL TO 1SCA
Starting model (for MR)	1sca
RMSD bond length	0.010
RMSD bond angle	24.620 *
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]	20.000	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.078 *
Number of reflections	15529
<I/σ(I)>	9.2	7.2
Completeness [%]	98.0	79.8
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	5.6 *		Petsko, G.A., (1976) J.Mol.Biol., 106, 453. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	0.5 (%)
2	1	1	aqueous sodium sulfate	17 (%)