3B5Q
Crystal structure of a putative sulfatase (NP_810509.1) from Bacteroides thetaiotaomicron VPI-5482 at 2.40 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-08-20 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97942 |
Spacegroup name | P 41 |
Unit cell lengths | 106.275, 106.275, 111.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.907 - 2.400 |
R-factor | 0.152 |
Rwork | 0.149 |
R-free | 0.20600 |
Structure solution method | SAD |
RMSD bond length | 0.016 |
RMSD bond angle | 1.495 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | SHELX |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.907 | 29.907 | 2.460 |
High resolution limit [Å] | 2.400 | 10.730 | 2.400 |
Rmerge | 0.149 | 0.066 | 0.673 |
Total number of observations | 3618 | 13362 | |
Number of reflections | 47977 | ||
<I/σ(I)> | 4.4 | 8.6 | 1 |
Completeness [%] | 99.1 | 95.3 | 98.6 |
Redundancy | 6.2 | 6.7 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | NANODROP, 20.0% PEG 8000, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |