X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2RCBPdb entry 2RCB

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.22930.1 M NaCitrate, 17% PEG 4000, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1643.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.915α = 90
b = 83.597β = 90
c = 145.153γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2006-10-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.00000APS22-ID

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
11.584092.30.04816.64.5767247672411
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.581.6491.40.3263.254.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPdb entry 2RCB1.5836.30.979316521265212550292.020.194780.194780.19170.23133RANDOM19.573
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]
1.38-0.65-0.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.267
r_dihedral_angle_4_deg16.78
r_dihedral_angle_3_deg11.381
r_dihedral_angle_1_deg5.057
r_scangle_it2.653
r_mcangle_it2.081
r_scbond_it1.828
r_angle_refined_deg1.579
r_mcbond_it1.494
r_nbtor_refined0.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.267
r_dihedral_angle_4_deg16.78
r_dihedral_angle_3_deg11.381
r_dihedral_angle_1_deg5.057
r_scangle_it2.653
r_mcangle_it2.081
r_scbond_it1.828
r_angle_refined_deg1.579
r_mcbond_it1.494
r_nbtor_refined0.316
r_symmetry_vdw_refined0.279
r_nbd_refined0.231
r_symmetry_hbond_refined0.229
r_xyhbond_nbd_refined0.185
r_chiral_restr0.114
r_bond_refined_d0.015
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4390
Nucleic Acid Atoms
Solvent Atoms527
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing