5HUI
6-substituted pyrido[3,2-d]pyrimidine--6-4'-trifluoromethoxyphenyl)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 273 |
Detector technology | CCD |
Collection date | 2015-01-14 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.976 |
Spacegroup name | H 3 |
Unit cell lengths | 86.518, 86.518, 76.560 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.090 - 1.460 |
R-factor | 0.2123 |
Rwork | 0.211 |
R-free | 0.24320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1u72 |
RMSD bond length | 0.027 |
RMSD bond angle | 2.598 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.490 |
High resolution limit [Å] | 1.460 | 1.460 |
Rmerge | 0.107 | 0.107 |
Number of reflections | 36922 | |
<I/σ(I)> | 63.4 | 4.5 |
Completeness [%] | 99.8 | 100 |
Redundancy | 3.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM KPO4, 60& sat AmSO4, 3% v/v ETOH |