5SAW
DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6%
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-17 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.630, 61.640, 116.140 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.068 - 1.601 |
R-factor | 0.2007 |
Rwork | 0.199 |
R-free | 0.22600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.024 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1539) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.070 | 44.068 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.137 | 0.050 | 1.354 |
Rmeas | 0.165 | 0.054 | 1.468 |
Total number of observations | 322631 | ||
Number of reflections | 45822 | 611 | 3282 |
<I/σ(I)> | 9.33 | 28.85 | 1.47 |
Completeness [%] | 99.6 | 99.2 | 97.5 |
Redundancy | 7.03 | 6.111 | 6.672 |
CC(1/2) | 0.997 | 0.997 | 0.560 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 9.2 mg/mL protein in 20mM HEPES/NaOH pH7.5, 5mM DTT, 5% glycerol, 0.1M NaCl mixed with reservoir consisting of 0.1M MES/NaOH pH 6.5, 0.2M KI, 25% PEG 4000 |