2VE1
Isopenicillin N synthase with substrate analogue AsMCOV (oxygen exposed 1min 20bar)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX14.2 |
Synchrotron site | SRS |
Beamline | PX14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-05-10 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.672, 75.717, 101.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.750 - 2.200 |
R-factor | 0.178 |
Rwork | 0.175 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bk0 |
RMSD bond length | 0.020 |
RMSD bond angle | 1.729 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.750 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.150 | 0.430 |
Number of reflections | 16731 | |
<I/σ(I)> | 11.4 | 3.8 |
Completeness [%] | 98.5 | 94.4 |
Redundancy | 5.9 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS |