4R0Q
Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with cephalothin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.553, 70.002, 115.233 |
| Unit cell angles | 90.00, 96.76, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.18089 |
| Rwork | 0.179 |
| R-free | 0.21662 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4n1x |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.689 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.085 | 0.590 |
| Number of reflections | 72944 | |
| <I/σ(I)> | 19.7 | 2.1 |
| Completeness [%] | 99.2 | 91.7 |
| Redundancy | 3.6 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.2 M Potassium thiocyanate, 0.1 M Bis-Tris propane, 20 % PEG3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
