4XFK
Crystal structure of Leucine-, Isoleucine-, Valine-, Threonine-, and Alanine-binding protein from Brucella ovis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-12 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.120, 46.390, 62.400 |
Unit cell angles | 90.00, 101.62, 90.00 |
Refinement procedure
Resolution | 30.424 - 1.300 |
R-factor | 0.1379 |
Rwork | 0.137 |
R-free | 0.16110 |
Structure solution method | SAD |
Starting model (for MR) | structure initially solved via Iodide SAD in oP crystal form this model was used for Molecular Replacement into mP crystal form |
RMSD bond length | 0.006 |
RMSD bond angle | 1.098 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.330 | |
High resolution limit [Å] | 1.300 | 5.810 | 1.300 |
Rmerge | 0.046 | 0.018 | 0.517 |
Rmeas | 0.054 | 0.021 | 0.605 |
Total number of observations | 314986 | ||
Number of reflections | 83917 | 988 | 6070 |
<I/σ(I)> | 17.96 | 53.65 | 2.49 |
Completeness [%] | 97.9 | 96.5 | 96.1 |
Redundancy | 3.8 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 290 | Microlytics MCSG1 screen, a2: 100mM CHES/NaOH, pH 9.5, 30% PEG 3000; BrovA.17370.a.B2.PS02137 at 25mg/ml; cryo: Al's oil; tray 257610a2, puck wln2-3; crystal #2 was used for phasing |
2 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 290 | Microlytics MCSG1 screen, c10: 1M LiCl, 100mM Na-acetate, 30% PEG 6000; the crystal was incubated in two cryo/phasing solution for 30sec each: 4.5ul reservoir + 0.5ul of 2.5M NaI in ethylene glycol, and 4ul reservoir + 1ul of 2.5M NaI in ethylene glycol, final 500mM NaI and 20% ethylene glycol; this is a different crystal form: P212121 with a=60.7AA, b=67.26AA, c=94.5AA; this crystal was used for phasing; tray 257610c10, puck ilg3-2 |