5P4L
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 210
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-04-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.239, 73.215, 52.562 |
| Unit cell angles | 90.00, 109.26, 90.00 |
Refinement procedure
| Resolution | 36.889 - 1.079 |
| R-factor | 0.1454 |
| Rwork | 0.145 |
| R-free | 0.16190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.197 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.075 | 1.140 | |
| High resolution limit [Å] | 1.080 | 3.230 | 1.080 |
| Rmerge | 0.066 | 0.038 | 0.499 |
| Rmeas | 0.077 | 0.044 | 0.590 |
| Total number of observations | 508763 | ||
| Number of reflections | 137896 | 5240 | 22109 |
| <I/σ(I)> | 10.09 | 34.03 | 2.19 |
| Completeness [%] | 99.6 | 99 | 99 |
| Redundancy | 3.689 | ||
| CC(1/2) | 0.998 | 0.997 | 0.767 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 210 with the SMILES code CC1=CC(O)=C2C3=C(C=NN3)C=CC2=N1 |
