6FIQ
DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8%
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 | 2015-09-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.934, 71.668, 72.644 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.231 - 1.790 |
R-factor | 0.2011 |
Rwork | 0.199 |
R-free | 0.23780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.013 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_2067) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.230 | 1.890 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.086 | 0.949 |
Rmeas | 0.103 | 0.037 |
Total number of observations | 217022 | |
Number of reflections | 30156 | 406 |
<I/σ(I)> | 10.08 | 0.74 |
Completeness [%] | 99.8 | 99.5 |
Redundancy | 7.24 | 7.03 |
CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 11.3 mg/mL protein in 20mM HEPES/NaOH pH7.5, 5mM DTT, 5% glycerol, 0.1M NaCl mixed 1.3:1 with 90mM MES/NaOH pH6.5, 0.18M potassium iodide, 0.2M Li2SO4, 22.5% PEG 4K |