4ZZQ | pdb_00004zzq

Dictyostelium discoideum cellobiohydrolase Cel7A apo structure


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4D5JPDB ENTRY 4D5J

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.512.5% W/V PEG 1000, 12.5% W/V PEG 3350, 12.5% V/V MPD, 0.1 M SODIUM HEPES/MOPS, PH 7.5, 0.03 M MGCL2, 0.03M CACL2
Crystal Properties
Matthews coefficientSolvent content
1.7128.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.227α = 90
b = 62.894β = 90
c = 132.9γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH MAR165MIRRORS2014-06-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-3MAX III911-3

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
12.145.71000.335.58.3224342
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.211001.38.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 4D5J2.1132.921214115699.960.260670.255860.260.351280.36RANDOM28.557
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]
-2.53-0.052.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.086
r_dihedral_angle_4_deg20.553
r_dihedral_angle_3_deg17.073
r_dihedral_angle_1_deg6.597
r_mcangle_it2.088
r_angle_refined_deg1.266
r_mcbond_it1.199
r_mcbond_other1.199
r_scbond_it0.878
r_angle_other_deg0.775
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3297
Nucleic Acid Atoms
Solvent Atoms137
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
REFMACphasing