3ZKY
Isopenicillin N synthase with substrate analogue AhCmC
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-03-03 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.705, 71.290, 100.920 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.140 - 1.450 |
R-factor | 0.16542 |
Rwork | 0.165 |
R-free | 0.18231 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bk0 |
RMSD bond length | 0.024 |
RMSD bond angle | 2.313 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.000 | 1.530 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.080 | 0.260 |
Number of reflections | 60499 | |
<I/σ(I)> | 13.7 | 6 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 4.9 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5) |