5P0R
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 74
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 | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.361, 73.043, 52.749 |
Unit cell angles | 90.00, 109.53, 90.00 |
Refinement procedure
Resolution | 39.616 - 1.249 |
R-factor | 0.1328 |
Rwork | 0.132 |
R-free | 0.15190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.219 |
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] | 42.751 | 1.320 | |
High resolution limit [Å] | 1.250 | 3.730 | 1.250 |
Rmerge | 0.085 | 0.038 | 0.608 |
Rmeas | 0.097 | 0.044 | 0.719 |
Total number of observations | 361480 | ||
Number of reflections | 88822 | 3421 | 13709 |
<I/σ(I)> | 12.28 | 34.94 | 2.19 |
Completeness [%] | 98.9 | 99.1 | 94.5 |
Redundancy | 4.069 | ||
CC(1/2) | 0.998 | 0.997 | 0.718 |
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 74 with the SMILES code NC1=CC(=CNC1=O)C(F)(F)F |