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 |