1QNP

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 GLYCINE PH 8.5
Crystal Properties
Matthews coefficientSolvent content
1.936

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.18α = 90
b = 54.6β = 111.23
c = 60.76γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUMMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.52099.80.06320.93.7489069.72
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)
11.51.5395.40.06320.93.4

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 DIFFRACTIONOTHERTHROUGHOUT1.5204890699.80.1270.174RANDOM11.8
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]
-0.3780.2160.0910.29
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor36.7
p_special_tor15
p_staggered_tor11.7
p_planar_tor5
p_scangle_it3.025
p_mcangle_it2.567
p_scbond_it2.379
p_mcbond_it2.015
p_multtor_nbd0.256
p_singtor_nbd0.166
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor36.7
p_special_tor15
p_staggered_tor11.7
p_planar_tor5
p_scangle_it3.025
p_mcangle_it2.567
p_scbond_it2.379
p_mcbond_it2.015
p_multtor_nbd0.256
p_singtor_nbd0.166
p_chiral_restr0.132
p_planar_d0.036
p_angle_d0.031
p_plane_restr0.0275
p_bond_d0.016
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 Atoms477
Heterogen Atoms67

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling