4PEL
S1C mutant of Penicillin G acylase from Kluyvera citrophila
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-07 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 96.260, 96.260, 100.206 |
| Unit cell angles | 69.27, 69.27, 76.77 |
Refinement procedure
| Resolution | 38.240 - 2.800 |
| R-factor | 0.21577 |
| Rwork | 0.214 |
| R-free | 0.25142 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e3a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.403 |
| Data reduction software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.140 | 0.552 |
| Number of reflections | 68030 | |
| <I/σ(I)> | 6.6 | 1.9 |
| Completeness [%] | 88.4 | 89 |
| Redundancy | 2.1 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Na cacodylate 50mM pH 5.6 Peg 4000 16% (w/v) Na thiocyante 0.5 M NaCl 50 mM Isoproponal 10% (v/v) |
