1JWZ
Crystal structure of TEM-64 beta-lactamase in complex with a boronic acid inhibitor (105)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 5ID-B |
Synchrotron site | APS |
Beamline | 5ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-07-05 |
Detector | MARRESEARCH |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.002, 34.546, 105.489 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 * - 1.800 |
R-factor | 0.168 * |
Rwork | 0.168 |
R-free | 0.18900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1btl |
RMSD bond length | 0.009 |
RMSD bond angle | 1.560 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.097 | 0.280 |
Number of reflections | 25031 | 2445 * |
<I/σ(I)> | 42.16 | 4.9 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 4.8 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | unknown * | 8 | 295 | sodium-potassium phosphate buffer, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | 1 | sodium phosphate | 1.5 (M) | pH8.0 |
2 | 1 | 1 | transition-state analogs | 2.5 (mM) |