8R1I
Human Carbonic Anhydrase II (hCAII) in complex with (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-08-23 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.352, 41.595, 72.243 |
Unit cell angles | 90.00, 104.34, 90.00 |
Refinement procedure
Resolution | 32.100 - 1.460 |
R-factor | 0.1692 |
Rwork | 0.168 |
R-free | 0.19170 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.100 | 32.100 | 1.550 |
High resolution limit [Å] | 1.460 | 4.360 | 1.460 |
Rmerge | 0.049 | 0.027 | 0.707 |
Rmeas | 0.058 | 0.032 | 0.839 |
Number of reflections | 42558 | 3136 | 13217 |
<I/σ(I)> | 14.21 | ||
Completeness [%] | 99.3 | ||
Redundancy | 3.5 | ||
CC(1/2) | 0.999 | 0.999 | 0.696 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 10 mg/mL hCAII with ligand (at 1:1 molar ratio) in 50 mM deuterated TRIS buffer and 2.7-3.0 M ammonium sulfate at pH 7.8-8.0 |