1NX9

Acetobacter turbidans alpha-amino acid ester hydrolase S205A mutant complexed with ampicillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-11-18
Detector	MARRESEARCH
Wavelength(s)	0.8463
Spacegroup name	I 2 3
Unit cell lengths	341.828, 341.828, 341.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.16618
Rwork	0.166
R-free	0.18400 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.081 *	0.322 *
Number of reflections	322911
<I/σ(I)>	14.3
Completeness [%]	97.2	84.3 *
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	PEG 4000, sodium citrate buffer, sodium ampicillin, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	reservoir	sodium cirtate	0.3 (M)	pH5.6
3	1	reservoir	PEG4000	13-14 (%)
4	1	reservoir	sodium ampicillin	10 (mM)