6ITP
Crystal structure of cortisol complexed with its nanobody at pH 3.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97930 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 95.043, 95.043, 95.043 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.603 - 1.572 |
| R-factor | 0.1961 |
| Rwork | 0.195 |
| R-free | 0.22290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k1k |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.630 |
| High resolution limit [Å] | 1.570 | 3.380 | 1.570 |
| Rmerge | 0.080 | 0.040 | 0.650 |
| Rmeas | 0.081 | 0.041 | 0.659 |
| Rpim | 0.013 | 0.006 | 0.106 |
| Total number of observations | 1584876 | ||
| Number of reflections | 40074 | 4178 | 3911 |
| <I/σ(I)> | 4.5 | ||
| Completeness [%] | 99.8 | 99.9 | 98.3 |
| Redundancy | 39.5 | 38.3 | 38.3 |
| CC(1/2) | 1.000 | 0.968 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 3.5 | 293 | 0.1M Citric acid pH 3.5, 3M NaCl |
