1EDG

SINGLE CRYSTAL STRUCTURE DETERMINATION OF THE CATALYTIC DOMAIN OF CELCCA CARRIED OUT AT 15 DEGREE C

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	288
Detector technology	IMAGE PLATE
Collection date	1994-11-14
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	52.400, 76.200, 113.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.600
R-factor	0.191
Rwork	0.191
R-free	0.23150 *
RMSD bond length	0.007
RMSD bond angle	1.700
Data reduction software	DENZO
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.600
Rmerge	0.072 *
Total number of observations	355167 *
Number of reflections	59967
Completeness [%]	98.0
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	4 *	Roig, V., (1993) J. Mol. Biol., 233, 325. *
1	Vapor diffusion, hanging drop *	6	4 *	Roig, V., (1993) J. Mol. Biol., 233, 325. *
1	Vapor diffusion, hanging drop *	6	4 *	Roig, V., (1993) J. Mol. Biol., 233, 325. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	13 (mg/ml)
2	1	drop	reservoir		0.002ml
3	1	reservoir	PEG4000	20-23 (%(w/v))
4	1	reservoir	sodium citrate	50-100 (mM)