5P6G
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 277
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.276, 72.898, 52.747 |
Unit cell angles | 90.00, 109.42, 90.00 |
Refinement procedure
Resolution | 34.760 - 1.088 |
R-factor | 0.1304 |
Rwork | 0.130 |
R-free | 0.14400 |
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] | 42.699 | 1.150 | |
High resolution limit [Å] | 1.090 | 3.260 | 1.090 |
Rmerge | 0.051 | 0.019 | 0.548 |
Rmeas | 0.059 | 0.022 | 0.639 |
Total number of observations | 536079 | ||
Number of reflections | 134164 | 5107 | 21263 |
<I/σ(I)> | 16.64 | 65.17 | 2.51 |
Completeness [%] | 99.3 | 98.7 | 97.6 |
Redundancy | 3.995 | ||
CC(1/2) | 0.999 | 0.999 | 0.780 |
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 277 with the SMILES code CC1=NN(CC(=O)NC2CC2)C(C)=C1 |