6ZJE
Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Ap5A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-24 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.873 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.716, 62.639, 50.162 |
Unit cell angles | 90.00, 108.01, 90.00 |
Refinement procedure
Resolution | 40.624 - 1.480 |
R-factor | 0.1453 |
Rwork | 0.143 |
R-free | 0.18360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zd8 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.720 | 1.530 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.050 | 0.852 |
Rpim | 0.033 | 0.707 |
Number of reflections | 39892 | 3174 |
<I/σ(I)> | 14.9 | 1.3 |
Completeness [%] | 95.1 | 76.1 |
Redundancy | 6 | 4.3 |
CC(1/2) | 0.999 | 0.521 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | Purified hAK3 was dialyzed against 30 mM MOPS buffer with 50 mM NaCl pH 7.0 and concentrated to 15-20 mg per ml. The resevoir contained 0.2 M CaCl2, 0.1 M Tris pH 8.0 and 20% PEG 6000. Drop size 1 plus 1 microliter. Cryo protection 30% PEG 6000 |