5SAY
DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7%
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 | 2013-12-12 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.690, 119.590, 61.890 |
Unit cell angles | 90.00, 94.92, 90.00 |
Refinement procedure
Resolution | 45.522 - 2.190 |
R-factor | 0.2057 |
Rwork | 0.202 |
R-free | 0.27700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.257 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1589) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.520 | 45.522 | 2.250 |
High resolution limit [Å] | 2.190 | 9.790 | 2.190 |
Rmerge | 0.213 | 0.049 | 1.460 |
Rmeas | 0.261 | 0.058 | 1.746 |
Total number of observations | 116317 | ||
Number of reflections | 34031 | 402 | 2528 |
<I/σ(I)> | 4.68 | 19.89 | 0.81 |
Completeness [%] | 99.8 | 98.3 | 99.4 |
Redundancy | 3.45 | 3.353 | 3.291 |
CC(1/2) | 0.979 | 0.993 | 0.342 |
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 |