8HXI
Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-isopropylbenzyl)thiazole-4-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 195 |
| Detector technology | PIXEL |
| Collection date | 2022-10-09 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 75.820, 75.820, 184.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.694 - 1.810 |
| R-factor | 0.1765 |
| Rwork | 0.175 |
| R-free | 0.21530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7o0o |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.194 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.694 | 1.860 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Number of reflections | 49738 | 3632 |
| <I/σ(I)> | 30.1 | |
| Completeness [%] | 99.3 | |
| Redundancy | 25 | 26.5 |
| CC(1/2) | 1.000 | 0.887 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M Sodium thiocyanate, 16%-22% (v/v) Polyethylene glycol 3350 |
