6HR6
Nitrocefin reacted with catalytic serine (Ser294) of penicillin-binding protein 3 from Pseudomonas aeruginosa
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.680, 83.272, 89.102 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.540 - 2.530 |
R-factor | 0.2305 |
Rwork | 0.228 |
R-free | 0.28600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3oc2 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.000 | 2.570 |
High resolution limit [Å] | 2.530 | 2.530 |
Rmeas | 0.191 | |
Rpim | 0.963 | |
Number of reflections | 17652 | 1256 |
<I/σ(I)> | 7.8 | |
Completeness [%] | 100.0 | |
Redundancy | 8.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 25%(w/v) polyethylene glycol 3350, 0.1M Bis-Tris propane, 1%(w/v) protamine sulphate, pH 7.8. |