1BUL

6ALPHA-(HYDROXYPROPYL)PENICILLANATE ACYLATED ON NMC-A BETA-LACTAMASE FROM ENTEROBACTER CLOACAE

Experimental procedure

Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW32
Synchrotron site	LURE
Beamline	DW32
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1997-10-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	77.550, 52.460, 67.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.600 - 1.890
R-factor	0.209
Rwork	0.209
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	THE NMC-A BETA-LACTAMASE STRUCTURE
RMSD bond length	0.007
RMSD bond angle	23.300 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((AGROVATA)
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.600	1.960
High resolution limit [Å]	1.890	1.890
Rmerge	0.046	0.098
Total number of observations	81088 *
Number of reflections	22025	2019 *
<I/σ(I)>	9	5.9
Completeness [%]	98.6	95
Redundancy	3.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		20% (W/V)PEG 1500, 0.200 M MES PH 5.25, 6% (V/V) N-PROPANOL, pH 7.5