5IF6
Structure of a computationally designed 17-OHP binder
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.020, 100.787, 118.154 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.683 - 2.501 |
| R-factor | 0.2147 |
| Rwork | 0.213 |
| R-free | 0.24370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a15 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.793 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
| Rmerge | 0.072 | 0.040 | 0.608 |
| Rmeas | 0.077 | 0.043 | 0.664 |
| Rpim | 0.029 | 0.016 | 0.261 |
| Total number of observations | 236301 | ||
| Number of reflections | 33459 | ||
| <I/σ(I)> | 14.4 | ||
| Completeness [%] | 99.6 | 99.7 | 96.5 |
| Redundancy | 7.1 | 6.7 | 6.4 |
| CC(1/2) | 0.999 | 0.988 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 295 | 0.1 M Sodium acetate pH 4.5 + 15% PEG3000 |
