X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GMAPDB ENTRY 1GMA

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17CRYSTALLIZED BY BATCH METHODS FROM A SATURATED SOLUTION OF GRAMICIDIN D IN METHANOL., PH 7.0, BATCH METHOD
Crystal Properties
Matthews coefficientSolvent content
1.6525.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 14.907α = 90
b = 26.014β = 92.03
c = 31.911γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120DIFFRACTOMETERENRAF-NONIUS FASTCOLLIMATOR1990-01-09M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.2510099.985.4117726-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.21.249935.531

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUEPDB ENTRY 1GMA1.2100772637699.90.1020.10.1685% 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
5367.54315.41
RMS Deviations
KeyRefinement Restraint Deviation
s_from_restr_planes0.326
s_zero_chiral_vol0.167
s_non_zero_chiral_vol0.119
s_approx_iso_adps0.045
s_similar_adp_cmpnt0.033
s_angle_d0.031
s_bond_d0.014
s_rigid_bond_adp_cmpnt0.006
s_similar_dist
s_anti_bump_dis_restr
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms284
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms40

Software

Software
Software NamePurpose
SHELXL-97model building
SHELXL-97refinement
ENRAF-NONIUSdata reduction
SHELXL-97phasing