6GWP
Crystal Structure of Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-stab) in Complex with Two Inhibitory Nanobodies (VHH-2g-42, VHH-2w-64)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-21 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.967700 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.681, 70.797, 98.513 |
| Unit cell angles | 90.00, 97.48, 90.00 |
Refinement procedure
| Resolution | 97.674 - 2.280 |
| R-factor | 0.2041 |
| Rwork | 0.203 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1db2 5ja8 5ja9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.222 |
| Data reduction software | XDS (June 1, 2017 (BUILT=20170923)) |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 97.674 | 97.674 | 2.300 |
| High resolution limit [Å] | 2.180 | 6.900 | 2.180 |
| Rmerge | 0.102 | 0.050 | 1.618 |
| Rmeas | 0.119 | 0.059 | 1.907 |
| Rpim | 0.062 | 0.030 | 0.991 |
| Total number of observations | 115963 | 3911 | 16882 |
| Number of reflections | 30312 | 1040 | 4361 |
| <I/σ(I)> | 9.2 | 23.6 | 1.4 |
| Completeness [%] | 97.5 | 99.5 | 96.8 |
| Redundancy | 3.8 | 3.8 | 3.9 |
| CC(1/2) | 0.993 | 0.995 | 0.719 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M Bis-Tris, 17 % w/v PEG 3350, 3 % v/v methanol |
