1PWD
Covalent acyl enzyme complex of the Streptomyces R61 DD-peptidase with cephalosporin C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12C |
Synchrotron site | NSLS |
Beamline | X12C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-04-15 |
Detector | BRANDEIS - B4 |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.000, 67.000, 100.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.200 |
R-factor | 0.1238 |
Rwork | 0.124 |
R-free | 0.16580 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3pte |
RMSD bond length | 0.032 |
RMSD bond angle | 0.029 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 1.240 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.090 | 0.344 |
Number of reflections | 102353 | |
<I/σ(I)> | 14.1 | 4 |
Completeness [%] | 95.1 | 70 |
Redundancy | 4.2 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 20% PEG 8000, 50mM Sodium Phosphate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |