7NWC
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-08-17 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.069, 110.431, 107.043 |
Unit cell angles | 90.00, 103.20, 90.00 |
Refinement procedure
Resolution | 45.240 - 2.380 |
R-factor | 0.2218 |
Rwork | 0.221 |
R-free | 0.26260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2abj |
RMSD bond length | 0.004 |
RMSD bond angle | 1.243 |
Data reduction software | XDS (May 1, 2016) |
Data scaling software | pointless (1.10.13) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.120 | 2.520 |
High resolution limit [Å] | 2.380 | 2.380 |
Rmeas | 0.219 | 0.911 |
Number of reflections | 72443 | 11366 |
<I/σ(I)> | 6.45 | 1.65 |
Completeness [%] | 98.5 | 96.2 |
Redundancy | 3.44 | 3.49 |
CC(1/2) | 0.983 | 0.639 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PROTEIN AT 17 MG/ML IN 10 MILLIMOLAR TRIS-HCL PH 8.0, 100 MILLIMOLAR NACL, 3 MILLIMOLAR DTT. PROTEIN PREINCUBATED OVER NIGHT AT 293 K WITH 10 MILLIMOLAR 3-PHENYL-PROPIONATE, 3 MILLIMOLAR DTT AND 1.5 MILLIMOLAR PLP. DROPS MADE FROM 1 MICROLITER PROTEIN AND 1 MICROLITER RESERVOIR (225 MILLIMOLAR MGCL2, 16-20 % (W/V) PEG 3350). INHIBITOR SOAKED INTO PREFORMED CRYSTALS FOR 5 DAYS AT 10 MILLIMOLAR. CRYO: RESERVOIR SOLUTION COMPLEMENTED WITH 20 % (V/V) GLYCEROL AND 10 MILLIMOLAR INHIBITOR |