6NJI
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-08-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 124.040, 85.660, 83.450 |
Unit cell angles | 90.00, 110.41, 90.00 |
Refinement procedure
Resolution | 42.870 - 2.450 |
R-factor | 0.187 |
Rwork | 0.184 |
R-free | 0.23000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.534 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.510 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.046 | 0.504 |
Number of reflections | 29617 | 2177 |
<I/σ(I)> | 20.27 | 2.5 |
Completeness [%] | 97.9 | 99 |
Redundancy | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.14 | 289 | 5.0MG/ML VCID7620 + 0.5MM T-049 1MM DTT, 0.1MM ZNCL2, 0.1MM MGCL2 (BATCH 1214023) AGAINST OPTIMIZATION MATRIX BASED ON CONDITION MORPHEUS C8, 47.47%V/V OF 2X MORPHEUS-PPT4 (FINAL = 11.8% W/V PEG1,000 , 11.8% W/V PEG3,350 , 11.8% W/V MPD), 0.03M NPS (SODIUM NITRATE, DISODIUM HYDROGEN PHOSPHATE, AMMONIUM SULFATE), 0.1M HEPES PH 7.14, CRYO-PROTECTED - DIRECT (ZQV4-6); TRAY ID 236552B5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K |