X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ALZPDB ENTRY 1ALZ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17CRYSTALLIZED BY BATCH METHODS FROM A SATURATED SOLUTION OF GRAMICIDIN D IN N-PROPANOL, PH 7.0, BATCH METHOD
Crystal Properties
Matthews coefficientSolvent content
1.6927.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.434α = 90
b = 32.461β = 90
c = 24.148γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATERIGAKU RAXIS IICOLLIMATOR1996-09-13M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
11.1310095.50.0410.04147.6767561-3
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)
11.131.1682.40.0650.06513.72.3

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 PLACEMENT; DIFFERENCE MAPSFREE R-VALUEPDB ENTRY 1ALZ1.13100957156395.50.0870.0850.1215% 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
8369.47316.72
RMS Deviations
KeyRefinement Restraint Deviation
s_from_restr_planes0.411
s_zero_chiral_vol0.166
s_non_zero_chiral_vol0.105
s_angle_d0.033
s_approx_iso_adps0.029
s_similar_adp_cmpnt0.028
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 Atoms292
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms40

Software

Software
Software NamePurpose
SHELXL-97model building
SHELXL-97refinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXL-97phasing