1C3L

SUBTILISIN-CARLSBERG COMPLEXED WITH XENON (8 BAR)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW32
Synchrotron site	LURE
Beamline	DW32
Temperature [K]	278
Detector technology	IMAGE PLATE
Collection date	1995-10-20
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	76.500, 55.300, 53.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.160
R-factor	0.151
Rwork	0.151
R-free	0.19800
Starting model (for MR)	1sca
RMSD bond length	0.006
RMSD bond angle	0.023
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.270
High resolution limit [Å]	2.160	2.160
Rmerge	0.062	0.167
Number of reflections	40233
<I/σ(I)>	11
Completeness [%]	0.8	65
Redundancy	4.1	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5 *	20 *	Shotton, D.M., (1968) J.Mol.Biol., 32, 155. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	solution of elastase	2 (%)
2	1	1	sodium acetate	0.01 (M)
3	1	1	sodium sulfate	0.02 (M)