X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1C3WPDB ENTRY 1C3W

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1CUBIC LIPID PHASE5.6295MO:WATER:PHOSPHATE, pH 5.60, CUBIC LIPID PHASE, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
1.847.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.952α = 90
b = 60.952β = 90
c = 109.326γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CDDADSC QUANTUM2005-04-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.97977SSRLBL9-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
122599.990.06223.41561822
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.0999.90.7562.915618

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE RPDB ENTRY 1C3W225155521561874599.90.2390.2390.23790.299RANDOM
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]
Coordinate Error
Structure Solution MethodRefinement High ResolutionRefinement Low Resolution
2067
RMS Deviations
KeyRefinement Restraint Deviation
s_similar_adp_cmpnt0.074
s_angle_d0.054
s_anti_bump_dis_restr0.046
s_non_zero_chiral_vol0.026
s_zero_chiral_vol0.022
s_from_restr_planes0.0166
s_bond_d0.015
s_similar_dist
s_rigid_bond_adp_cmpnt
s_approx_iso_adps
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1717
Nucleic Acid Atoms
Solvent Atoms23
Heterogen Atoms330

Software

Software
Software NamePurpose
SHELXmodel building
SHELXL-97refinement
ADSCdata collection
HKL-2000data reduction
HKL-2000data scaling
SHELXphasing