5P8M
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 355
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.285, 73.011, 52.802 |
Unit cell angles | 90.00, 109.53, 90.00 |
Refinement procedure
Resolution | 39.592 - 1.199 |
R-factor | 0.1268 |
Rwork | 0.126 |
R-free | 0.13940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.193 |
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] | 42.678 | 1.270 | |
High resolution limit [Å] | 1.200 | 3.590 | 1.200 |
Rmerge | 0.055 | 0.020 | 0.476 |
Rmeas | 0.063 | 0.023 | 0.552 |
Total number of observations | 414350 | ||
Number of reflections | 100383 | 3863 | 15662 |
<I/σ(I)> | 18 | 60.51 | 3.29 |
Completeness [%] | 99.2 | 99.4 | 96.2 |
Redundancy | 4.127 | ||
CC(1/2) | 0.999 | 0.999 | 0.840 |
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 355 with the SMILES code FC(F)(F)C1=NC(Cl)=C2N=CNC2=N1 |