5P3Q
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 179
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 | 2014-06-04 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.306, 73.008, 52.808 |
Unit cell angles | 90.00, 109.42, 90.00 |
Refinement procedure
Resolution | 24.901 - 1.090 |
R-factor | 0.1295 |
Rwork | 0.129 |
R-free | 0.14520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.208 |
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] | 42.728 | 1.160 | |
High resolution limit [Å] | 1.090 | 3.260 | 1.090 |
Rmerge | 0.049 | 0.020 | 0.549 |
Rmeas | 0.057 | 0.023 | 0.655 |
Total number of observations | 513922 | ||
Number of reflections | 125806 | 5090 | 15257 |
<I/σ(I)> | 17.13 | 58.89 | 2.27 |
Completeness [%] | 93.2 | 98.4 | 70.1 |
Redundancy | 4.085 | ||
CC(1/2) | 0.999 | 0.999 | 0.714 |
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 179 with the SMILES code CC1=NN2[C@@H](CCNC2=C1)C(F)(F)F |