5SB2
DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2%
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 | 2015-02-03 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999920 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.160, 68.462, 75.697 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.573 - 1.600 |
R-factor | 0.2087 |
Rwork | 0.207 |
R-free | 0.23200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.007 |
RMSD bond angle | 1.023 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev-1931_1803) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.570 | 47.573 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.069 | 0.025 | 1.745 |
Rmeas | 0.074 | 0.028 | 1.892 |
Total number of observations | 276120 | ||
Number of reflections | 42614 | 564 | 3100 |
<I/σ(I)> | 11.42 | 43.49 | 0.95 |
Completeness [%] | 99.8 | 98.9 | 100 |
Redundancy | 6.54 | 5.42 | 6.667 |
CC(1/2) | 0.999 | 1.000 | 0.354 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 11.5 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 |