1KEH

Precursor structure of cephalosporin acylase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	125
Detector technology	CCD
Collection date	2001-01-07
Detector	CUSTOM-MADE
Wavelength(s)	0.91
Spacegroup name	P 41 21 2
Unit cell lengths	73.700, 73.700, 381.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.203 *
Rwork	0.203
R-free	0.23700
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007 *
RMSD bond angle	1.320 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.108 *	0.548 *
Total number of observations	838095 *
Number of reflections	38001
Completeness [%]	95.5	70.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	21 *	PEG8000, MgAcetate, Sodium Cacodylate, DTT, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	sodium phosphate	50 (mM)	pH7.0
3	1	drop		150 (mM)
4	1	reservoir	PEG8000	20 (%(w/v))
5	1	reservoir	dithiothreitol	10 (mM)
6	1	reservoir	magnesium acetate	200 (mM)
7	1	reservoir	sodium cacodylate	100 (mM)	pH6.5