X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2ZMDPDB ENTRY 2ZMD

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP629320 % PEG 300, 0.1 M HEPES, 2.5 % Isopropanol, 5 % Glycerol, 50 mM Ammonium sulphate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6353.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.94α = 90
b = 103.88β = 90
c = 111.42γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-09-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9200DiamondI03

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
12.459.8498.60.0930.10119.16.716228147.447
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)
12.42.53910.4960.555510719

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2ZMD2.459.841540081798.390.217420.21510.26128RANDOM30.719
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]
-1.690.311.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.326
r_dihedral_angle_4_deg22.294
r_dihedral_angle_3_deg12.865
r_dihedral_angle_1_deg5.294
r_scangle_it1.082
r_angle_refined_deg1.041
r_angle_other_deg0.864
r_mcangle_it0.695
r_scbond_it0.691
r_mcbond_it0.639
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.326
r_dihedral_angle_4_deg22.294
r_dihedral_angle_3_deg12.865
r_dihedral_angle_1_deg5.294
r_scangle_it1.082
r_angle_refined_deg1.041
r_angle_other_deg0.864
r_mcangle_it0.695
r_scbond_it0.691
r_mcbond_it0.639
r_symmetry_vdw_other0.218
r_symmetry_vdw_refined0.216
r_nbd_refined0.18
r_xyhbond_nbd_other0.179
r_nbtor_refined0.171
r_nbd_other0.169
r_xyhbond_nbd_refined0.141
r_symmetry_hbond_refined0.106
r_nbtor_other0.083
r_chiral_restr0.063
r_mcbond_other0.063
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2096
Nucleic Acid Atoms
Solvent Atoms80
Heterogen Atoms87

Software

Software
Software NamePurpose
ADSCdata collection
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling