5M4V
X-ray structure of the mambaquaretin-1, a selective antagonist of the vasopressin type 2 receptor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976251 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 63.840, 63.840, 32.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.140 - 1.060 |
R-factor | 0.13195 |
Rwork | 0.131 |
R-free | 0.15574 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1b0c |
RMSD bond length | 0.029 |
RMSD bond angle | 2.709 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.140 | 1.090 |
High resolution limit [Å] | 1.060 | 1.060 |
Rmerge | 0.080 | 2.840 |
Number of reflections | 31490 | |
<I/σ(I)> | 19.36 | 1.22 |
Completeness [%] | 99.9 | 99.3 |
Redundancy | 23.75 | 19.16 |
CC(1/2) | 1.000 | 0.618 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | Protein: 7 mg/mL in 50mM sodium Acetate pH 5.5 Precipitant: 36% MPEG 2K, 0.45 M NaCl, 0.9 M KSCN, 0.1 M imidazole HCl, pH 7.5. Cryoprotectant: 5 % diethylene glycol, 5 % ethylene glycol, 5 % MPD, 5 % glycerol, 5 % 1,2-propanediol, 5 % DMSO, 18% MPEG-2K, 100 mM linear mixed buffer 1: sodium acetate, ADA, and bicine, 20% at pH 4 and 80% at pH 10. |