5P61
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 262
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 | 45.294, 73.052, 52.718 |
Unit cell angles | 90.00, 109.34, 90.00 |
Refinement procedure
Resolution | 36.889 - 1.089 |
R-factor | 0.1272 |
Rwork | 0.127 |
R-free | 0.14050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.217 |
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] | 42.739 | 1.160 | |
High resolution limit [Å] | 1.090 | 3.260 | 1.090 |
Rmerge | 0.038 | 0.021 | 0.428 |
Rmeas | 0.044 | 0.025 | 0.517 |
Total number of observations | 469689 | ||
Number of reflections | 134311 | 5144 | 21475 |
<I/σ(I)> | 15.94 | 57.05 | 2.61 |
Completeness [%] | 99.5 | 99.5 | 98.7 |
Redundancy | 3.497 | ||
CC(1/2) | 0.999 | 0.999 | 0.821 |
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 262 with the SMILES code CC(=O)C1=C(C)NC(C(=O)N2CCC2)=C1C |