6QAF
Crystal structure of human Arginase-1 at pH 9.0 in complex with CB-1158/INCB001158
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-12-14 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.966 |
Spacegroup name | P 3 |
Unit cell lengths | 90.130, 90.130, 69.111 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 51.740 - 1.610 |
R-factor | 0.149 |
Rwork | 0.147 |
R-free | 0.17700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6q9p |
RMSD bond length | 0.009 |
RMSD bond angle | 1.356 |
Data reduction software | MOSFLM (7.2.0) |
Data scaling software | Aimless (0.7.1) |
Phasing software | MOLREP (11.6.02) |
Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.740 | 1.640 |
High resolution limit [Å] | 1.610 | 1.610 |
Rmerge | 0.058 | 0.658 |
Rmeas | 0.076 | 0.868 |
Rpim | 0.049 | 0.561 |
Number of reflections | 79090 | 3888 |
<I/σ(I)> | 6.9 | |
Completeness [%] | 96.9 | 96 |
Redundancy | 2 | 2.1 |
CC(1/2) | 0.996 | 0.368 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | Crystals were generated from 22.5 % PEG 1500, 0.2 M MIB buffer pH 4.0 (sodium malonate, imidazole and boric acid in a 2:3:3 molar ratio). Crystals were equilibrated to soaking solution (22.5 % PEG 1500, 0.2 M MMT buffer pH 9.0 (DL-malic acid, MES, Tris base in a 1:2:2 molar ratio). Subsequently, crystals were gradually soaked for 4 days in soaking solution containing 15 mM compound 3. |