SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Mass: 18.015 Da / Num. of mol.: 271 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.3 Å3/Da / Density % sol: 46 % / Description: NONE
Crystal grow
pH: 7 / Details: pH 7
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: ROTATING ANODE / Wavelength: 1.5418
Detector
Type: MARRESEARCH / Detector: CCD / Date: Oct 12, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.95→37.72 Å / Num. obs: 28448 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 3.3 % / Biso Wilson estimate: 27.42 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 14.8
Reflection shell
Resolution: 1.95→2 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.43 / Mean I/σ(I) obs: 2.5 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
BUSTER
2.11.1
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.95→37.72 Å / Cor.coef. Fo:Fc: 0.9446 / Cor.coef. Fo:Fc free: 0.9276 / SU R Cruickshank DPI: 0.179 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.191 / SU Rfree Blow DPI: 0.158 / SU Rfree Cruickshank DPI: 0.155 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2248
1369
5.04 %
RANDOM
Rwork
0.1866
-
-
-
obs
0.1887
27166
95.43 %
-
Displacement parameters
Biso mean: 30.1 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.4169 Å2
0 Å2
0 Å2
2-
-
-0.1394 Å2
0 Å2
3-
-
-
1.5562 Å2
Refine analyze
Luzzati coordinate error obs: 0.211 Å
Refinement step
Cycle: LAST / Resolution: 1.95→37.72 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2956
0
37
271
3264
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
3099
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.13
4224
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1035
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
74
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
467
HARMONIC
5
X-RAY DIFFRACTION
t_it
3099
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.8
X-RAY DIFFRACTION
t_other_torsion
15.94
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
394
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
3714
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.95→2.02 Å / Total num. of bins used: 14
Rfactor
Num. reflection
% reflection
Rfree
0.2982
143
5.55 %
Rwork
0.2619
2435
-
all
0.264
2578
-
obs
-
-
95.43 %
+
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