4BCL
FMO protein from Prosthecochloris aestuarii 2K at Room Temperature
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
---|---|---|---|---|
ID | Method | pH | Temperature | Details |
1 | 7.8 | PROTEIN CRYSTALLIZES FROM SOLUTION OF 14MG/ML OF PROTEIN IN 10MM TRIS.HCL BUFFER, PH 7.8, AND 1M NACL AND 5% (W/V) NH4 SO4 |
Crystal Properties | |
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Matthews coefficient | Solvent content |
3.2 | 70 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 111.9 | α = 90 |
b = 111.9 | β = 90 |
c = 98.3 | γ = 120 |
Symmetry | |
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Space Group | P 63 |
Diffraction
Diffraction Experiment | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 290 | FILM | KODAK FILM | ADJUSTABLE COLLIMATOR | M |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | ELLIOTT GX-21 |
Data Collection
Overall | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | R Sym I (Observed) | 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 | 1.84 | 22.2 | 73 | 0.116 | 0.046 | 2.7 | 46456 | 16.9 |
Refinement
Statistics | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction ID | Structure Solution Method | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work | R-Free | Mean Isotropic B | |||||||
X-RAY DIFFRACTION | MIR | 1.9 | 20 | 45335 | 45335 | 79 | 0.178 | 0.178 |
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 | |
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Key | Refinement Restraint Deviation |
t_dihedral_angle_d | 19.22 |
t_angle_deg | 3.347 |
t_gen_planes | 0.024 |
t_trig_c_planes | 0.023 |
t_nbd | 0.022 |
t_bond_d | 0.021 |
t_incorr_chiral_ct | |
t_pseud_angle | |
t_it |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 2720 |
Nucleic Acid Atoms | |
Solvent Atoms | 122 |
Heterogen Atoms | 462 |
Software
Software | |
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Software Name | Purpose |
OSCTST | data collection |
ROTAVATA | data reduction |
LYNN | model building |
TNT | refinement |
OSCTST | data reduction |
CCP4 | data scaling |
NEWREF | phasing |