3ZKU
Isopenicillin N synthase with substrate analogue AhCV
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-04-27 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.480, 71.105, 101.045 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.220 - 1.400 |
R-factor | 0.16212 |
Rwork | 0.161 |
R-free | 0.18270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bk0 |
RMSD bond length | 0.020 |
RMSD bond angle | 2.039 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.000 | 1.430 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.050 | 0.250 |
Number of reflections | 66426 | |
<I/σ(I)> | 22.6 | 4.6 |
Completeness [%] | 99.4 | 89.1 |
Redundancy | 4.4 | 3.3 |
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 SUBSTRATE, 25MG/ML IPNS |