1JGT

CRYSTAL STRUCTURE OF BETA-LACTAM SYNTHETASE

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-18
Detector	MARRESEARCH
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	61.352, 97.873, 80.969
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	20.000 * - 1.950
R-factor	0.194
Rwork	0.195
R-free	0.22800
Structure solution method	MAD
RMSD bond length	0.005 *
RMSD bond angle	1.300
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.062 *	0.231 *
Total number of observations	465261 *
Number of reflections	68300
<I/σ(I)>	10.4
Completeness [%]	98.3 *	98.1
Redundancy	6.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	296	Miller, M.T., (2001) Nature Struct. Biol., 8, 684. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	Tris	50 (mM)	pH7.5
3	1	reservoir	PEG4000	7 (%(w/v))
4	1	reservoir		200 (mM)
5	1	reservoir	glycerol	7 (%(v/v))
6	1	reservoir	Tris	80 (mM)	pH8.0