Mass: 18.015 Da / Num. of mol.: 111 / 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: 2.37 Å3/Da / Density % sol: 48.05 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.6 Details: 0.1 M Na acetate, 2M Na formate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Type: MARRESEARCH / Detector: CCD / Date: Jun 12, 2003
Radiation
Monochromator: Si(111)and Si(220) followed by a toroidally focussing mirror Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Resolution: 1.5→1.55 Å / Redundancy: 7 % / Rmerge(I) obs: 0.536 / Mean I/σ(I) obs: 2.79 / Num. unique all: 2563 / Rsym value: 0.533 / % possible all: 100
-
Processing
Software
Name
Version
Classification
DENZO
datareduction
TRUNCATE
datareduction
SOLVE
phasing
REFMAC
refinement
CCP4
(TRUNCATE)
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.5→20 Å / Isotropic thermal model: anisotropic / σ(F): 2 / σ(I): 2 / Stereochemistry target values: from Refmac / Details: model built by resolve after phasing with solve
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2075
1321
-
RANDOM
Rwork
0.184
-
-
-
all
0.216
25971
-
-
obs
0.21
24647
94.9 %
-
Displacement parameters
Biso mean: 40.9 Å2
Refine analyze
Luzzati coordinate error obs: 0.202 Å
Refinement step
Cycle: LAST / Resolution: 1.5→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1221
0
86
111
1418
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
r_bond_other_d
0.015
X-RAY DIFFRACTION
r_angle_other_deg
0.037
X-RAY DIFFRACTION
r_gen_planes_other
0.045
LS refinement shell
Resolution: 1.5→20 Å
Rfactor
Num. reflection
% reflection
Rfree
0.207
1321
-
Rwork
0.184
-
-
obs
-
25971
99.9 %
+
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