5KSC
E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate
Experimental procedure
| Experimental method | LAUE |
| Source type | NUCLEAR REACTOR |
| Source details | ORNL Spallation Neutron Source BEAMLINE MANDI |
| Synchrotron site | ORNL Spallation Neutron Source |
| Beamline | MANDI |
| Temperature [K] | 293 |
| Detector technology | AREA DETECTOR |
| Collection date | 2015-03-03 |
| Detector | ORNL ANGER CAMERA |
| Wavelength(s) | 2-4 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 73.296, 73.296, 99.093 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 2.100 |
| Rwork | 0.240 |
| R-free | 0.28000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| Phasing software | SHELX |
| Refinement software | SHELX (SHELXL-97) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 14.730 | 2.170 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.160 | 0.260 |
| Number of reflections | 13173 | |
| <I/σ(I)> | 10.1 | 4.2 |
| Completeness [%] | 71.5 | 50.1 |
| Redundancy | 3.1 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 6.1 | 293.15 | 300 microliters of a 10 mg/ml protein concentration in a solution containing 2.0 M ammonium sulfate and 0.1 M sodium citrate (pH 6.1) prepared in D2O. |
