5OYU
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.281, 72.998, 52.759 |
Unit cell angles | 90.00, 109.50, 90.00 |
Refinement procedure
Resolution | 29.425 - 1.250 |
R-factor | 0.1317 |
Rwork | 0.131 |
R-free | 0.14700 |
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] | 42.685 | 1.330 | |
High resolution limit [Å] | 1.250 | 3.740 | 1.250 |
Rmerge | 0.044 | 0.018 | 0.481 |
Rmeas | 0.050 | 0.020 | 0.549 |
Total number of observations | 369351 | ||
Number of reflections | 85993 | 3364 | 13556 |
<I/σ(I)> | 20.32 | 67.53 | 3.21 |
Completeness [%] | 96.2 | 97.9 | 94 |
Redundancy | 4.295 | ||
CC(1/2) | 1.000 | 0.999 | 0.846 |
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 5 with the SMILES code NC1=NCC2=CC=CC=C12 |