5FL5
Three dimensional structure of human carbonic anhydrase IX in complex with 5-(1-(4-Methoxyphenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX II BEAMLINE I911-3 |
Synchrotron site | MAX II |
Beamline | I911-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-11 |
Detector | MARRESEARCH |
Spacegroup name | H 3 |
Unit cell lengths | 152.380, 152.380, 170.590 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.100 - 2.050 |
R-factor | 0.15977 |
Rwork | 0.158 |
R-free | 0.19563 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3iai |
RMSD bond length | 0.010 |
RMSD bond angle | 1.754 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.100 | 2.160 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.130 | 0.680 |
Number of reflections | 92662 | |
<I/σ(I)> | 8.2 | 2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 294 | 0.2 M LITHIUM SULFATE, 1.26 M AMMONIUM SULFATE, TRIS- HCL, PH 8.5, PROTEIN 10 MG/ML, 5-10 MM INHIBITOR(STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |