5P4S
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 217
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 | 2013-04-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.342, 73.000, 52.845 |
Unit cell angles | 90.00, 109.50, 90.00 |
Refinement procedure
Resolution | 36.885 - 1.308 |
R-factor | 0.1333 |
Rwork | 0.132 |
R-free | 0.15560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.178 |
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] | 42.742 | 1.390 | |
High resolution limit [Å] | 1.310 | 3.910 | 1.310 |
Rmerge | 0.060 | 0.022 | 0.639 |
Rmeas | 0.068 | 0.026 | 0.739 |
Total number of observations | 323150 | ||
Number of reflections | 77905 | 2997 | 12464 |
<I/σ(I)> | 15.35 | 51.74 | 2.17 |
Completeness [%] | 99.5 | 99 | 98.5 |
Redundancy | 4.148 | ||
CC(1/2) | 0.999 | 0.999 | 0.727 |
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 217 with the SMILES code CCN1N=C(C)C(Br)=C1C(O)=O |