8JSJ
Crystal structure of an N-terminal cyclic nucleotide-binding domain of a PycTIR from Novosphingobium pentaromativorans
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE TPS 07A |
Synchrotron site | NSRRC |
Beamline | TPS 07A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-21 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.97626 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 87.115, 87.115, 93.349 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 24.345 - 2.858 |
Rwork | 0.258 |
R-free | 0.28200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | AlphaFold |
RMSD bond length | 0.010 |
RMSD bond angle | 1.451 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.960 |
High resolution limit [Å] | 2.858 | 2.860 |
Number of reflections | 5229 | 502 |
<I/σ(I)> | 85 | 2.7 |
Completeness [%] | 99.8 | 100 |
Redundancy | 34.5 | |
CC(1/2) | 0.998 | 0.895 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M ammonium acetate, 0.01 M calcium chloride dihydrate,0.05 M sodium cacodylate trihydrate pH 6.5,10% w/v polyethylene glycol 4,000 |