6C6B
Co-crystal structure of adenylyl-sulfate kinase from Cryptococcus neoformans bound to ADP
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 | 2017-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 31 |
Unit cell lengths | 86.330, 86.330, 160.810 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.662 - 2.000 |
R-factor | 0.2252 |
Rwork | 0.224 |
R-free | 0.26720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6b8v |
RMSD bond length | 0.008 |
RMSD bond angle | 0.976 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX (dev_2499) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.662 | 30.662 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.058 | 0.034 | 0.575 |
Rmeas | 0.067 | 0.039 | 0.667 |
Total number of observations | 347491 | ||
Number of reflections | 90486 | 999 | 6771 |
<I/σ(I)> | 14.5 | 33.73 | 2.25 |
Completeness [%] | 99.9 | 98 | 99.9 |
Redundancy | 3.84 | 3.663 | 3.855 |
CC(1/2) | 0.998 | 0.997 | 0.707 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | 18.6 mg/mL CrneC.00830.a.B1, PS38292 with JCSG+ A8 (0.2 M ammonium formate, 20% w/v PEG3350, 5 mM magnesium chloride, 5 mM ADP), cryoprotectant: 20% ethylene glycol, 5 mM magnesium chloride, 5 mM ADP, tray 295929, puck gmh8-1 |