5CHJ
CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with cephalothin BATSI (SM23)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9791 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.294, 57.161, 83.229 |
Unit cell angles | 90.00, 91.67, 90.00 |
Refinement procedure
Resolution | 25.735 - 1.358 |
R-factor | 0.1648 |
Rwork | 0.163 |
R-free | 0.19260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cgs |
RMSD bond length | 0.011 |
RMSD bond angle | 1.460 |
Data reduction software | HKL-3000 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 83.194 | 83.194 | 1.430 |
High resolution limit [Å] | 1.358 | 4.290 | 1.358 |
Rmerge | 0.036 | 0.448 | |
Rmeas | 0.096 | ||
Rpim | 0.050 | 0.030 | 0.324 |
Total number of observations | 539219 | 16551 | 75926 |
Number of reflections | 147034 | ||
<I/σ(I)> | 9.9 | 21.7 | 2.6 |
Completeness [%] | 97.8 | 94.7 | 96.5 |
Redundancy | 3.7 | 3.5 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.05M zinc acetate, 20% PEG 3350, 1 mM SM23 |