3M6H

Crystal Structure of Post-isomerized Ertapenem Covalent Adduct with TB B-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-08-08
Detector	RIGAKU RAXIS
Wavelength(s)	1.100
Spacegroup name	P 21 21 21
Unit cell lengths	49.934, 67.830, 75.201
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.040 - 1.994
R-factor	0.177
Rwork	0.175
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwz
RMSD bond length	0.012
RMSD bond angle	1.386
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	1.994	1.994
Rmerge	0.191	0.424
Number of reflections	17920
<I/σ(I)>	9.8	4
Completeness [%]	99.5	99.9
Redundancy	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	4.1	298	0.1 M HEPES, 2 M NH4(H2)PO4, pH 4.1, hanging drop, temperature 298K