7P3L
Isopenicillin N synthase in complex with Fe and the substrate analogue AadCyshomoCys
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-01-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.980, 71.420, 101.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.330 - 1.320 |
R-factor | 0.1519 |
Rwork | 0.151 |
R-free | 0.17320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1blz |
Data reduction software | xia2 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.330 | 58.330 | 1.340 |
High resolution limit [Å] | 1.320 | 7.110 | 1.320 |
Rmerge | 0.167 | 0.041 | 2.350 |
Rmeas | 0.175 | 0.043 | 2.446 |
Rpim | 0.049 | 0.012 | 0.672 |
Total number of observations | 6637 | 52628 | |
Number of reflections | 80679 | 615 | 4098 |
<I/σ(I)> | 10.7 | 40 | 1.2 |
Completeness [%] | 100.0 | 99.9 | 99.8 |
Redundancy | 12.5 | 10.8 | 12.8 |
CC(1/2) | 0.999 | 0.999 | 0.507 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 1.8 M Li2SO4, 0.1 M TRIS pH 8.5 |