Mass: 18.015 Da / Num. of mol.: 213 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.08 Å3/Da / Density % sol: 40.87 % Description: Rods with dimensions of 50 x 50 x 100 micrometers
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 20% w/v PEG 8000, 200 mM NaCl, 200 micromolar 1-hydroxyphenazine, 1% DMSO, and 100 mM sodium phosphate dibasic/citric acid, pH 4.2 mixed 1:1 with 5 mg/mL protein in 20 mM Tris, pH 7.6
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.03318 Å / Relative weight: 1
Reflection
Resolution: 1.8→34.98 Å / Num. obs: 35992 / % possible obs: 99.98 % / Redundancy: 25.9 % / CC1/2: 0.999 / Rmerge(I) obs: 0.1765 / Net I/σ(I): 13.29
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Processing
Software
Name
Version
Classification
PHENIX
1.10.1
refinement
XDS
datascaling
XSCALE
datascaling
PHENIX
modelbuilding
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→34.98 Å / Cross valid method: FREE R-VALUE Details: TLS groups generated by phenix.refine. Hydrogens in their riding positions.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1951
3644
10.1 %
Random
Rwork
0.1679
-
-
-
obs
-
35987
99.98 %
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Displacement parameters
Biso mean: 36.53 Å2
Refinement step
Cycle: LAST / Resolution: 1.8→34.98 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2644
0
48
213
2905
+
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