6NJJ
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-09-22 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9765 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.330, 82.050, 116.350 |
Unit cell angles | 90.00, 110.01, 90.00 |
Refinement procedure
Resolution | 45.490 - 2.300 |
R-factor | 0.17 |
Rwork | 0.167 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.578 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.086 | 0.558 |
Number of reflections | 64038 | 4710 |
<I/σ(I)> | 13.68 | 2.6 |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 3.8 | 3.8 |
CC(1/2) | 0.998 | 0.859 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.3 | 298 | 8.8MG/ML VCID7620 + 0.5MM BPN- 014770 (EBSI4045) IN A PROTEIN SOLUTION CONTAINING 10MM HEPES PH 7.5, 100MM NACL, 1MM DTT, 0.1MM ZNCL2, 0.1MM MGCL2 (BATCH 1214057) AGAINST OPTIMIZATION SCREEN TET_MPC8_JCH7 (OPT SCREEN BASED ON MORPHEUS C8 AND JCSG H7); 6.25% W/V PEG1,000, 20.91% W/V PEG3350, 6.25% W/V MPD, 0.2M AMMONIUM SULFATE, 0.1MM BIS- TRIS PH 6.3, CRYO-PROTECTED - 20% ETHYLENE GLYCOL, CRYSTAL TRACKING ID 247599D11 (WEV9-9), PH 6.30, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K |