4BEN

R39-imipenem Acyl-enzyme crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-16
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	103.623, 91.911, 106.924
Unit cell angles	90.00, 94.50, 90.00

Refinement procedure

Resolution	35.720 - 2.150
R-factor	0.18951
Rwork	0.187
R-free	0.23441
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w8q
RMSD bond length	0.013
RMSD bond angle	1.366
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.700	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.080	0.490
Number of reflections	108662
<I/σ(I)>	10	2.5
Completeness [%]	99.8	99.4
Redundancy	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1