X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17CRYSTALLIZED BY BATCH METHODS FROM A SATURATED SOLUTION OF GRAMICIDIN D IN ETHANOL., PH 7.0, BATCH METHOD
Crystal Properties
Matthews coefficientSolvent content
1.7630

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.595α = 90
b = 32.369β = 90
c = 24.219γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120AREA DETECTORSIEMENSCOLLIMATOR1987-01-13M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SEALED TUBEOTHER

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
10.8610099.90.0430.0435.11.121454-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
10.860.993.60.0430.0431.21.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONDIRECT METHODS, FOURIER RECYCLINGFREE R-VALUE0.8610021454103399.20.1620.1620.1855% OF REFLECTIONS IN THIN RESOLUTION SHELLS.
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
5365.06312.16
RMS Deviations
KeyRefinement Restraint Deviation
s_from_restr_planes0.339
s_zero_chiral_vol0.114
s_non_zero_chiral_vol0.113
s_approx_iso_adps0.036
s_angle_d0.032
s_similar_adp_cmpnt0.03
s_bond_d0.016
s_rigid_bond_adp_cmpnt0.005
s_similar_dist
s_anti_bump_dis_restr
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms294
Nucleic Acid Atoms
Solvent Atoms1
Heterogen Atoms42

Software

Software
Software NamePurpose
SHELXL-97model building
SHELXL-97refinement
SIEMENSdata reduction
SIEMENSdata scaling
SHELXL-97phasing