Mass: 18.015 Da / Num. of mol.: 1097 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.08 Å3/Da / Density % sol: 40.92 %
Crystal grow
Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: MCSG1 H11: 25% (W/V) PEG 3350, 200MM SODIUM CHLORIDE, 100MM HEPES FREE ACID / NAOH PH 7.5: TRNIA.00711.a.GL11.PS38300 AT 14.3 MG/ML + 2MM ATP: CRYO: 15% EG + BSI1767: TRAY 295240 H11: PUCK ...Details: MCSG1 H11: 25% (W/V) PEG 3350, 200MM SODIUM CHLORIDE, 100MM HEPES FREE ACID / NAOH PH 7.5: TRNIA.00711.a.GL11.PS38300 AT 14.3 MG/ML + 2MM ATP: CRYO: 15% EG + BSI1767: TRAY 295240 H11: PUCK DAC0-8 FOR EXPERIMENTAL PHASING, A CRYSTAL FROM THE SAME DROP WAS INCUBATED FOR 15 SEC IN A SOLUTION OF 85% RESERVOIR AND 15% 2.5M SODIUM IODIDE IN ETHYLENE GLYCOL (FINAL IODIDE CONCENTRATION 375MM), AND VITRIFIED IN LIQUID NITROGEN: TRAY 295240H11: PUCK ANX5-15. THE PROTEIN WAS ACCIDENTALLY PURIFIED FROM A CULTURE THAT WAS SUPPOSED TO EXPRESS SSGCID PROTEIN PLFAA.18754.A.GL11., VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
Serial crystal experiment
1
100
1
N
2
100
1
N
Diffraction source
Source
Site
Beamline
Type
ID
Wavelength (Å)
SYNCHROTRON
APS
21-ID-F
1
0.97872
ROTATING ANODE
RIGAKU FR-E+ SUPERBRIGHT
2
1.5418
Detector
Type
ID
Detector
Date
RAYONIX MX-300
1
CCD
Nov 29, 2018
RIGAKU SATURN 944+
2
CCD
Nov 30, 2018
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
C(111)
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
2
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.97872
1
2
1.5418
1
Reflection
Resolution: 1.8→48.906 Å / Num. obs: 115247 / % possible obs: 96.7 % / Redundancy: 2.951 % / Biso Wilson estimate: 30.18 Å2 / Rmerge(I) obs: 0.039 / Net I/σ(I): 17.55
Reflection shell
Resolution: 1.8→1.85 Å / Redundancy: 2.68 % / Rmerge(I) obs: 0.344 / Mean I/σ(I) obs: 2.74 / % possible all: 93.1
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Processing
Software
Name
Version
Classification
PHENIX
refinement
XDS
datareduction
XSCALE
datascaling
PDB_EXTRACT
3.25
dataextraction
PHASER
phasing
PARROT
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.8→48.91 Å / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 1.98 / Phase error: 20.51