4BCL

FMO protein from Prosthecochloris aestuarii 2K at Room Temperature


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.8PROTEIN 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
Matthews coefficientSolvent content
3.270

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.9α = 90
b = 111.9β = 90
c = 98.3γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray290FILMKODAK FILMADJUSTABLE COLLIMATORM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEELLIOTT 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)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.8422.2730.1160.0462.74645616.9

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMIR1.9204533545335790.1780.178
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
KeyRefinement Restraint Deviation
t_dihedral_angle_d19.22
t_angle_deg3.347
t_gen_planes0.024
t_trig_c_planes0.023
t_nbd0.022
t_bond_d0.021
t_incorr_chiral_ct
t_pseud_angle
t_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2720
Nucleic Acid Atoms
Solvent Atoms122
Heterogen Atoms462

Software

Software
Software NamePurpose
OSCTSTdata collection
ROTAVATAdata reduction
LYNNmodel building
TNTrefinement
OSCTSTdata reduction
CCP4data scaling
NEWREFphasing