6XUF
HumRadA1 in complex with 5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine in P21
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-08-10 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.979570 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.630, 78.960, 39.520 |
Unit cell angles | 90.00, 117.81, 90.00 |
Refinement procedure
Resolution | 31.963 - 1.241 |
R-factor | 0.1593 |
Rwork | 0.158 |
R-free | 0.18630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4b3b |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.963 | 31.963 | 1.320 |
High resolution limit [Å] | 1.240 | 3.700 | 1.240 |
Rmerge | 0.045 | 0.030 | 0.484 |
Rmeas | 0.053 | 0.035 | 0.589 |
Total number of observations | 200049 | ||
Number of reflections | 56612 | 2110 | 8504 |
<I/σ(I)> | 14.88 | 39.67 | 2.06 |
Completeness [%] | 97.9 | 94.3 | 91.3 |
Redundancy | 3.534 | 3.584 | 2.775 |
CC(1/2) | 0.999 | 0.998 | 0.793 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | 50 mM Na/K PHOSPHATE, 5% PEG1000 |