8A3N
Geissoschizine synthase from Catharanthus roseus - binary complex with NADP+
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 | 2016-08-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.383, 100.969, 66.681 |
| Unit cell angles | 90.00, 106.78, 90.00 |
Refinement procedure
| Resolution | 63.840 - 2.000 |
| R-factor | 0.2067 |
| Rwork | 0.205 |
| R-free | 0.23240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fi3 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.065 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.840 | 63.840 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.172 | 0.140 | 0.946 |
| Rmeas | 0.188 | 0.154 | 1.032 |
| Rpim | 0.075 | 0.064 | 0.409 |
| Total number of observations | 3050 | 22122 | |
| Number of reflections | 46753 | 539 | 3406 |
| <I/σ(I)> | 9.8 | 17.3 | 3.2 |
| Completeness [%] | 98.7 | 96.6 | 96.8 |
| Redundancy | 6.4 | 5.7 | 6.5 |
| CC(1/2) | 0.986 | 0.964 | 0.648 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | NULL |
