1W3X
Isopenicillin N synthase d-(L-a-aminoadipoyl)-(3R)-methyl-L-cysteine D-a-hydroxyisovaleryl ester complex (Oxygen exposed 5 minutes 20 bar)
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 | 2001-05-09 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.513, 70.789, 100.813 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.740 - 1.460 |
R-factor | 0.17 |
Rwork | 0.169 |
R-free | 0.18300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bk0 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.614 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.000 | 1.540 |
High resolution limit [Å] | 1.390 | 1.460 |
Rmerge | 0.050 | 0.310 |
Number of reflections | 56205 | |
<I/σ(I)> | 18.2 | 4.2 |
Completeness [%] | 96.4 | 92.6 |
Redundancy | 4.5 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 1.0M LITHIUM SULPHATE, 76MM TRIS/HCL (PH8.5), pH 8.50 |