5P8Q
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 359
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 | 2013-12-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.352, 73.051, 52.875 |
Unit cell angles | 90.00, 109.63, 90.00 |
Refinement procedure
Resolution | 39.672 - 1.139 |
R-factor | 0.1241 |
Rwork | 0.123 |
R-free | 0.13620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.219 |
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] | 41.149 | 1.210 | |
High resolution limit [Å] | 1.140 | 3.410 | 1.140 |
Rmerge | 0.029 | 0.019 | 0.184 |
Rmeas | 0.033 | 0.023 | 0.215 |
Total number of observations | 435644 | ||
Number of reflections | 112733 | 4457 | 17506 |
<I/σ(I)> | 22.74 | 64.78 | 6.22 |
Completeness [%] | 95.3 | 97.9 | 91.8 |
Redundancy | 3.864 | ||
CC(1/2) | 0.999 | 0.999 | 0.970 |
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 359 with the SMILES code CC1=CC=C(C=C1)C1=NC2=C(O)N=CN=C2O1 |