1NXO

MicArec pH7.0


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP729340%v/v PEG 300, 5%w/v PEG 1,000, 100mM Tris, , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4649.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.308α = 90
b = 92.512β = 90
c = 36.52γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-11-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.20.978SRSPX14.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.8540.1699.430.084719291120102228.22
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.851.89899.30.5372.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)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 1NXT1.8540.162210782116099.430.180620.175940.22338RANDOM28.222
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]
3.51-2.4-1.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.762
r_scangle_it5.714
r_scbond_it3.615
r_mcangle_it2.175
r_angle_refined_deg1.532
r_mcbond_it1.358
r_angle_other_deg0.86
r_symmetry_hbond_refined0.478
r_xyhbond_nbd_refined0.415
r_symmetry_vdw_other0.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.762
r_scangle_it5.714
r_scbond_it3.615
r_mcangle_it2.175
r_angle_refined_deg1.532
r_mcbond_it1.358
r_angle_other_deg0.86
r_symmetry_hbond_refined0.478
r_xyhbond_nbd_refined0.415
r_symmetry_vdw_other0.34
r_symmetry_vdw_refined0.267
r_nbd_other0.25
r_nbd_refined0.237
r_chiral_restr0.093
r_nbtor_other0.087
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms920
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing