5P4R
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 216
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 | 45.224, 72.957, 52.636 |
Unit cell angles | 90.00, 109.53, 90.00 |
Refinement procedure
Resolution | 29.389 - 1.130 |
R-factor | 0.1482 |
Rwork | 0.147 |
R-free | 0.16530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.177 |
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] | 42.623 | 1.200 | |
High resolution limit [Å] | 1.130 | 3.380 | 1.130 |
Rmerge | 0.048 | 0.019 | 0.451 |
Rmeas | 0.055 | 0.022 | 0.523 |
Total number of observations | 473107 | ||
Number of reflections | 114817 | 4528 | 17169 |
<I/σ(I)> | 17.35 | 59.59 | 2.96 |
Completeness [%] | 95.4 | 98 | 88.5 |
Redundancy | 4.12 | ||
CC(1/2) | 0.999 | 0.999 | 0.828 |
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 216 with the SMILES code NC(=N)C1=CC=C(C=C1)C(F)(F)F |