7NWB
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 1
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 PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.990, 110.448, 107.832 |
Unit cell angles | 90.00, 103.40, 90.00 |
Refinement procedure
Resolution | 47.380 - 2.640 |
R-factor | 0.1874 |
Rwork | 0.186 |
R-free | 0.22750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2abj |
RMSD bond length | 0.005 |
RMSD bond angle | 1.361 |
Data reduction software | XDS (May 1, 2016) |
Data scaling software | XSCALE (May 1, 2016) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.380 | 2.800 |
High resolution limit [Å] | 2.640 | 2.640 |
Rmeas | 0.121 | 0.695 |
Number of reflections | 50175 | 7994 |
<I/σ(I)> | 9.6 | 1.89 |
Completeness [%] | 90.9 | 90.5 |
Redundancy | 2.71 | 2.5 |
CC(1/2) | 0.993 | 0.733 |
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 |