5P60
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 261
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 | 2013-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.404, 73.090, 52.764 |
Unit cell angles | 90.00, 109.48, 90.00 |
Refinement procedure
Resolution | 28.135 - 1.238 |
R-factor | 0.1338 |
Rwork | 0.133 |
R-free | 0.15350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.184 |
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] | 42.804 | 1.310 | |
High resolution limit [Å] | 1.240 | 3.700 | 1.240 |
Rmerge | 0.044 | 0.019 | 0.473 |
Rmeas | 0.051 | 0.023 | 0.561 |
Total number of observations | 329300 | ||
Number of reflections | 91683 | 3523 | 14580 |
<I/σ(I)> | 16.66 | 55.45 | 2.3 |
Completeness [%] | 99.3 | 99.1 | 98.1 |
Redundancy | 3.591 | ||
CC(1/2) | 0.999 | 0.999 | 0.782 |
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 261 with the SMILES code C[C@@H](C1CC1)N(C)CC1=NC2=CC=CC=C2C(=O)N1 |