Data quality metrics extracted from 3nu1.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
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  "version": "0.2.2",
  "uuid": "3dfe15cc9d42e40754ccb28b1850c4fc",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
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    "b": 89.24,
    "c": 288.90,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97880,0.91840,0.97960,0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations_unique": 31308,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 38.490
      },
      {
        "type": "Completeness",
        "value": 99.700
      }
    ]
  },
  "refln_shells": [
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      "number_observations_unique": 2203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.548
        },
        {
          "type": "R(meas)",
          "value": 1.567
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
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      "number_observations": 88906,
      "number_observations_unique": 2186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.141
        },
        {
          "type": "R(meas)",
          "value": 1.155
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
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      "number_observations_unique": 2170,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.853
        },
        {
          "type": "R(meas)",
          "value": 0.863
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          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
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      "number_observations_unique": 2066,
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        {
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        },
        {
          "type": "R(meas)",
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        },
        {
          "type": "I/SigI",
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        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
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      "number_observations_unique": 2039,
      "quality_factors": [
        {
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          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.414
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.650],
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      "number_observations_unique": 1959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "R(meas)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.750],
      "number_observations": 73327,
      "number_observations_unique": 1908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.254
        },
        {
          "type": "I/SigI",
          "value": 18.1
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.850],
      "number_observations": 73326,
      "number_observations_unique": 1853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 25.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.970],
      "number_observations": 71582,
      "number_observations_unique": 1752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 36.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.100],
      "number_observations": 68595,
      "number_observations_unique": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 45.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
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      "number_observations_unique": 1629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 56.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
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      "number_observations_unique": 1518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
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        {
          "type": "I/SigI",
          "value": 66.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.630],
      "number_observations": 52991,
      "number_observations_unique": 1474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
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        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
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      "number_observations": 47523,
      "number_observations_unique": 1355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.050
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        {
          "type": "I/SigI",
          "value": 78.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.200],
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      "number_observations_unique": 1265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 84.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.600],
      "number_observations": 43979,
      "number_observations_unique": 1154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
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        {
          "type": "I/SigI",
          "value": 89.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
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      "number_observations_unique": 1039,
      "quality_factors": [
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          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 86.9
        },
        {
          "type": "Completeness",
          "value": 99.900
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    {
      "resolution_limits": [7.270,5.930],
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      "number_observations_unique": 888,
      "quality_factors": [
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        {
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          "type": "I/SigI",
          "value": 85.7
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        {
          "type": "Completeness",
          "value": 99.900
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      ]
    },
    {
      "resolution_limits": [10.280,7.270],
      "number_observations": 24335,
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 88.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [30.0,10.280],
      "number_observations": 13766,
      "number_observations_unique": 421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 90.2
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):