3NDE
Crystal Structure of BlaC-E166A covalently bound with Cephalotin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12C |
Synchrotron site | NSLS |
Beamline | X12C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.821, 67.837, 75.323 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.440 - 1.700 |
R-factor | 0.155 |
Rwork | 0.153 |
R-free | 0.18500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.449 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.744 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.071 | 0.397 |
Number of reflections | 29216 | |
<I/σ(I)> | 32.7 | 5.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.8 | 7.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.1 M HEPES, 2 M NH4H2PO4, pH 7.5, Vapor diffusion, Sitting drop, temperature 298K |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.1 M HEPES, 2 M NH4H2PO4, pH 7.5, Vapor diffusion, Sitting drop, temperature 298K |