5P8R
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 360
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 | 45.347, 73.053, 52.921 |
Unit cell angles | 90.00, 109.60, 90.00 |
Refinement procedure
Resolution | 41.179 - 1.070 |
R-factor | 0.1257 |
Rwork | 0.125 |
R-free | 0.13640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.209 |
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] | 41.179 | 1.130 | |
High resolution limit [Å] | 1.070 | 3.200 | 1.070 |
Rmerge | 0.035 | 0.019 | 0.387 |
Rmeas | 0.041 | 0.022 | 0.449 |
Total number of observations | 514016 | ||
Number of reflections | 133203 | 5364 | 19722 |
<I/σ(I)> | 18.31 | 65.89 | 3.18 |
Completeness [%] | 93.1 | 98.3 | 85.3 |
Redundancy | 3.858 | ||
CC(1/2) | 0.999 | 0.999 | 0.878 |
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 360 with the SMILES code CC1=NN(CC2=CSC(=C2)C(O)=O)C(C)=C1 |