Mass: 18.015 Da / Num. of mol.: 178 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interest
N
Has protein modification
N
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.35 Å3/Da / Density % sol: 47.67 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6 / Details: 1.2 M Ammonium Sulphate
-
Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
Serial crystal experiment
1
80
1
N
2
80
1
N
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
Diamond
I23
1
3.06892
SYNCHROTRON
Diamond
I23
2
3.0804
Detector
Type
ID
Detector
Date
DECTRIS PILATUS 12M
1
PIXEL
Feb 22, 2024
DECTRIS PILATUS 12M
2
PIXEL
Feb 22, 2024
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
2
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
3.06892
1
2
3.0804
1
Reflection
Entry-ID: 9F56 / CC1/2: 0.99 / Rrim(I) all: 0.11 / % possible obs: 100 % / Resolution: 2.1→129.4 Å
Num. obs
Redundancy (%)
Biso Wilson estimate (Å2)
Diffraction-ID
Net I/σ(I)
20017
22.8
25.2
1
19.3
20029
22.7
26
2
20.8
Reflection shell
Resolution (Å)
Mean I/σ(I) obs
Num. unique obs
CC1/2
Rrim(I) all
Diffraction-ID
2.1-2.14
4.2
966
0.98
0.27
1
2.1-2.14
4.3
961
0.98
0.28
2
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0425
refinement
DIALS
datareduction
DIALS
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→80.67 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.936 / SU B: 4.149 / SU ML: 0.111 / Cross valid method: THROUGHOUT / ESU R: 0.215 / ESU R Free: 0.174 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.219
1048
5.3 %
RANDOM
Rwork
0.18051
-
-
-
obs
0.18255
18906
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK