6B88
E. coli LepB in complex with GNE0775 ((4S,7S,10S)-10-((S)-4-amino-2-(2-(4-(tert-butyl)phenyl)-4-methylpyrimidine-5-carboxamido)-N-methylbutanamido)-16,26-bis(2-aminoethoxy)-N-(2-iminoethyl)-7-methyl-6,9-dioxo-5,8-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-carboxamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-01-11 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97949 |
Spacegroup name | I 4 |
Unit cell lengths | 109.980, 109.980, 116.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.990 - 2.407 |
R-factor | 0.2397 |
Rwork | 0.238 |
R-free | 0.26460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t7d |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.969 | 79.969 | 2.379 |
High resolution limit [Å] | 2.372 | 10.998 | 2.372 |
Rmerge | 0.199 | 0.082 | 1.304 |
Rmeas | 0.235 | 0.098 | 1.556 |
Rpim | 0.124 | 0.052 | 0.840 |
Total number of observations | 96782 | 1029 | 812 |
Number of reflections | 27848 | 296 | 251 |
<I/σ(I)> | 4.4 | 11.5 | 0.9 |
Completeness [%] | 99.1 | 98.3 | 95.4 |
Redundancy | 3.5 | 3.5 | 3.2 |
CC(1/2) | 0.982 | 0.988 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 4.5 | 292 | 30% PEG 300, 0.1 M Sodium Acetate pH 4.5 |