5OYX
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 8
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 | CCD |
Collection date | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.520, 72.893, 52.607 |
Unit cell angles | 90.00, 109.06, 90.00 |
Refinement procedure
Resolution | 43.025 - 1.654 |
R-factor | 0.1442 |
Rwork | 0.142 |
R-free | 0.18610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.164 |
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] | 43.025 | 1.750 | |
High resolution limit [Å] | 1.650 | 4.930 | 1.650 |
Rmerge | 0.074 | 0.030 | 0.485 |
Rmeas | 0.085 | 0.034 | 0.558 |
Total number of observations | 160724 | ||
Number of reflections | 38381 | 1505 | 5892 |
<I/σ(I)> | 15.64 | 37.65 | 3.4 |
Completeness [%] | 98.7 | 98.9 | 93.5 |
Redundancy | 4.187 | ||
CC(1/2) | 0.998 | 0.998 | 0.833 |
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 8 with the SMILES code CC1(C)CC(CC(C)(C)N1)N1CNC(=N)N(C1)C#N |