Multicopy-refined carboxymyoglobin photolysis time series at 101 mJ/cm2 laser fluence, 802 fs time delay
Serial Crystallography (SX)
Crystallization
Crystalization Experiments |
---|
ID | Method | pH | Temperature | Details |
---|
1 | BATCH MODE | | 293 | 3.1 M ammonium sulfate |
Crystal Properties |
---|
Matthews coefficient | Solvent content |
---|
1.87 | 34.15 |
Crystal Data
Unit Cell |
---|
Length ( Å ) | Angle ( ˚ ) |
---|
a = 64.1 | α = 90 |
b = 28.8 | β = 106.9 |
c = 35.8 | γ = 90 |
Symmetry |
---|
Space Group | P 1 21 1 |
---|
Diffraction
Diffraction Experiment |
---|
ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol |
---|
1 | 1 | x-ray | 293 | PIXEL | PSI JUNGFRAU 16M | | 2019-03-01 | M | SINGLE WAVELENGTH |
Radiation Source |
---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
---|
1 | FREE ELECTRON LASER | SwissFEL ARAMIS BEAMLINE ESB | 1.03 | SwissFEL ARAMIS | ESB |
Serial Crystallography
Sample delivery method |
---|
Diffraction ID | Description | Sample Delivery Method |
---|
1 | | injection |
Data Collection
Overall |
---|
ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Split (All) | Net I Over Average Sigma (I) | Redundancy | Number Reflections (All) | Number Reflections (Observed) | Observed Criterion Sigma (F) | Observed Criterion Sigma (I) | B (Isotropic) From Wilson Plot |
---|
1 | 1.35 | 10 | 99.8 | 0.234 | 3.7 | 110 | | 25105 | | | 15.39 |
Highest Resolution Shell |
---|
ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Split (All) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) |
---|
1 | 1.35 | 1.39 | | | 0.908 | | | |
Refinement
Statistics |
---|
Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Cut-off Sigma (F) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | Mean Isotropic B |
---|
X-RAY DIFFRACTION | FOURIER SYNTHESIS | FREE R-VALUE | 1.4 | 9.96 | 1.35 | 25105 | 1801 | 99.69 | 0.1877 | 0.185 | 0.2245 | 19.11 |
Temperature Factor Modeling |
---|
Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] |
---|
| | | | | |
RMS Deviations |
---|
Key | Refinement Restraint Deviation |
---|
f_dihedral_angle_d | 15.0649 |
f_angle_d | 1.0331 |
f_chiral_restr | 0.0736 |
f_plane_restr | 0.0097 |
f_bond_d | 0.0088 |
Non-Hydrogen Atoms Used in Refinement |
---|
Non-Hydrogen Atoms | Number |
---|
Protein Atoms | 1194 |
Nucleic Acid Atoms | |
Solvent Atoms | 112 |
Heterogen Atoms | 55 |
Software
Software |
---|
Software Name | Purpose |
---|
PHENIX | refinement |
REFMAC | phasing |
CrystFEL | data reduction |
CrystFEL | data scaling |