5P7U
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 327
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 | 45.330, 72.791, 52.688 |
Unit cell angles | 90.00, 109.31, 90.00 |
Refinement procedure
Resolution | 21.390 - 1.098 |
R-factor | 0.128 |
Rwork | 0.127 |
R-free | 0.14110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.195 |
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] | 42.780 | 1.170 | |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.061 | 0.030 | 0.566 |
Rmeas | 0.070 | 0.035 | 0.670 |
Total number of observations | 504524 | ||
Number of reflections | 123115 | 4937 | 15544 |
<I/σ(I)> | 13.23 | 39.08 | 2.33 |
Completeness [%] | 93.8 | 98.6 | 73.5 |
Redundancy | 4.097 | ||
CC(1/2) | 0.999 | 0.998 | 0.742 |
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 327 with the SMILES code CN(C)C1(CN)CCCC1 |