5P59
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 234
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 | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.254, 73.010, 52.516 |
Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
Resolution | 42.731 - 1.180 |
R-factor | 0.1194 |
Rwork | 0.119 |
R-free | 0.13570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.227 |
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] | 42.731 | 1.250 | |
High resolution limit [Å] | 1.180 | 3.530 | 1.180 |
Rmerge | 0.041 | 0.032 | 0.142 |
Rmeas | 0.048 | 0.037 | 0.175 |
Total number of observations | 360447 | ||
Number of reflections | 99894 | 4010 | 12205 |
<I/σ(I)> | 17.26 | 41.32 | 5.27 |
Completeness [%] | 94.3 | 98.8 | 71.4 |
Redundancy | 3.608 | ||
CC(1/2) | 0.998 | 0.998 | 0.964 |
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 234 with the SMILES code CN1N=C(NC2CCCCCC2)C(=O)N(C)C1=O |