1NXY
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (SM2)
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 | 2001-11-04 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.98012 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.625, 34.560, 105.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 - 1.600 |
| Rwork | 0.172 |
| R-free | 0.19800 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jwp |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.520 * |
| 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] | 15.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.053 | 0.241 |
| Total number of observations | 220946 * | |
| Number of reflections | 36330 | 3568 * |
| <I/σ(I)> | 29.8 | 7.2 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 6.1 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 8.3 | 295 | sodium-potassium buffer, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | enzyme | 3-5 (mg/ml) | |
| 2 | 1 | drop | boronic acid inhibitor | 2.5-3.0 (mM) | |
| 3 | 1 | drop | sodium potassium phosphate | 0.65-0.70 (M) | pH8.3 |
| 4 | 1 | reservoir | potassium phosphate | 1.4 (M) | pH8.3 |
