5P35
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 158
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 | 45.291, 72.856, 52.624 |
Unit cell angles | 90.00, 109.32, 90.00 |
Refinement procedure
Resolution | 42.740 - 1.240 |
R-factor | 0.1299 |
Rwork | 0.129 |
R-free | 0.14890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.192 |
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] | 42.740 | 1.310 | |
High resolution limit [Å] | 1.240 | 3.710 | 1.240 |
Rmerge | 0.030 | 0.011 | 0.248 |
Rmeas | 0.036 | 0.013 | 0.298 |
Total number of observations | 276386 | ||
Number of reflections | 86046 | 3415 | 12396 |
<I/σ(I)> | 21.58 | 87.07 | 4.07 |
Completeness [%] | 94.2 | 97.3 | 84.2 |
Redundancy | 3.212 | ||
CC(1/2) | 1.000 | 1.000 | 0.932 |
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 158 with the SMILES code CC(C)C1=NOC(NC(=O)CN2CCC(C)CC2)=C1 |