1QNO

The 3-D structure of a Trichoderma reesei b-mannanase from glycoside hydrolase family 5


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.52M AMMONIUM SULPHATE 0.1M TRIS-HCL PH 8.5
Crystal Properties
Matthews coefficientSolvent content
1.935

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.01α = 90
b = 54.27β = 111.31
c = 60.24γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray290IMAGE PLATEMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
122097.80.0342.85.61956210.462
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)
122.0374.60.0320.82.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2201956297.80.1260.2RANDOM10.2
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor36.4
p_special_tor15
p_staggered_tor11.9
p_planar_tor8.5
p_scangle_it2.902
p_mcangle_it2.48
p_scbond_it2.062
p_mcbond_it1.832
p_multtor_nbd0.255
p_singtor_nbd0.175
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor36.4
p_special_tor15
p_staggered_tor11.9
p_planar_tor8.5
p_scangle_it2.902
p_mcangle_it2.48
p_scbond_it2.062
p_mcbond_it1.832
p_multtor_nbd0.255
p_singtor_nbd0.175
p_chiral_restr0.132
p_planar_d0.044
p_angle_d0.034
p_plane_restr0.0268
p_bond_d0.015
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2669
Nucleic Acid Atoms
Solvent Atoms406
Heterogen Atoms64

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling