5P3S
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 181
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 | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.169, 72.992, 52.560 |
Unit cell angles | 90.00, 109.11, 90.00 |
Refinement procedure
Resolution | 42.680 - 1.170 |
R-factor | 0.1258 |
Rwork | 0.125 |
R-free | 0.14150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.199 |
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] | 42.680 | 1.240 | |
High resolution limit [Å] | 1.170 | 3.500 | 1.170 |
Rmerge | 0.032 | 0.020 | 0.188 |
Rmeas | 0.037 | 0.023 | 0.239 |
Total number of observations | 364243 | ||
Number of reflections | 102974 | 4134 | 12665 |
<I/σ(I)> | 19.86 | 61.48 | 4.28 |
Completeness [%] | 94.9 | 99.5 | 72.4 |
Redundancy | 3.537 | ||
CC(1/2) | 0.999 | 0.999 | 0.932 |
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 181 with the SMILES code C[C@H]1C[C@@H](C)CN(CC2=NC(N)=NC(=N2)N(C)C)C1 |