3F9S
Crystal structure of a putative polyketide cyclase (lferr_0659) from acidithiobacillus ferrooxidans atcc at 1.76 A resolution
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.94645,0.97967 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.970, 48.594, 55.967 |
Unit cell angles | 90.00, 94.19, 90.00 |
Refinement procedure
Resolution | 30.429 - 1.760 |
R-factor | 0.172 |
Rwork | 0.170 |
R-free | 0.20800 |
Structure solution method | MAD |
RMSD bond length | 0.015 |
RMSD bond angle | 1.793 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.5) |
Phasing software | SHELX |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.429 | 30.429 | 1.770 |
High resolution limit [Å] | 1.760 | 7.740 | 1.730 |
Rmerge | 0.117 | 0.080 | 0.441 |
Total number of observations | 2107 | 7152 | |
Number of reflections | 26997 | ||
<I/σ(I)> | 4.323 | 6 | 1.7 |
Completeness [%] | 99.1 | 98.4 | 97.6 |
Redundancy | 7 | 6.4 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 5.0000% Glycerol, 19.0000% iso-Propanol, 19.0000% PEG-4000, 0.1M Citrate pH 5.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K |