7VVI

OXA-58 crystal structure of acylated meropenem complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	H 3
Unit cell lengths	75.380, 75.380, 119.531
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.290 - 1.400
R-factor	0.1583
Rwork	0.145
R-free	0.14860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5boh
RMSD bond length	0.011
RMSD bond angle	1.427
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.290	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.734	0.776
Rmeas		0.845
Rpim	0.296	0.323
Number of reflections	685938	66353
<I/σ(I)>	158.17	18.01
Completeness [%]	99.5	99.37
Redundancy	6.9	6.7
CC(1/2)	0.628	0.132

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	LiSO4, HEPES-Na, Meropenem soaking