5P3I
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 171
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 | 2013-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.344, 73.035, 52.652 |
Unit cell angles | 90.00, 109.65, 90.00 |
Refinement procedure
Resolution | 42.702 - 1.250 |
R-factor | 0.1394 |
Rwork | 0.139 |
R-free | 0.15620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.196 |
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] | 42.702 | 1.330 | |
High resolution limit [Å] | 1.250 | 3.740 | 1.250 |
Rmerge | 0.059 | 0.023 | 0.400 |
Rmeas | 0.068 | 0.027 | 0.469 |
Total number of observations | 329476 | ||
Number of reflections | 87058 | 3391 | 13331 |
<I/σ(I)> | 13.91 | 51.38 | 3.02 |
Completeness [%] | 97.5 | 98.9 | 92.7 |
Redundancy | 3.784 | ||
CC(1/2) | 0.999 | 0.999 | 0.860 |
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 171 with the SMILES code CN1C=CN=C1C1=C(C)N=C(N)S1 |