Data quality metrics extracted from 7udq.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": "95ef173332565cd0ffde8967793a5f1f",
  "space_group_name": "P 1",
  "unit_cell": {
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    "b": 54.859,
    "c": 80.012,
    "alpha": 109.79,
    "beta": 94.62,
    "gamma": 92.11
  },
  "wavelengths": [1.03315],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations": 211758,
    "number_observations_unique": 58799,
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        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 9.450
      },
      {
        "type": "Completeness",
        "value": 97.000
      },
      {
        "type": "Redundancy",
        "value": 3.601
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
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      "resolution_limits": [1.950,1.900],
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      "number_observations_unique": 4301,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 1.236
        },
        {
          "type": "R(meas)",
          "value": 1.445
        },
        {
          "type": "I/SigI",
          "value": 1.110
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.717
        },
        {
          "type": "CC(1/2)",
          "value": 0.473
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 15595,
      "number_observations_unique": 4241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.890
        },
        {
          "type": "R(meas)",
          "value": 1.044
        },
        {
          "type": "I/SigI",
          "value": 1.610
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.677
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        {
          "type": "CC(1/2)",
          "value": 0.632
        }
      ]
    },
    {
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      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.653
        },
        {
          "type": "R(meas)",
          "value": 0.769
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.612
        },
        {
          "type": "CC(1/2)",
          "value": 0.742
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
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      "number_observations_unique": 3980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.475
        },
        {
          "type": "R(meas)",
          "value": 0.566
        },
        {
          "type": "I/SigI",
          "value": 2.850
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.438
        },
        {
          "type": "CC(1/2)",
          "value": 0.818
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 14034,
      "number_observations_unique": 3895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.373
        },
        {
          "type": "R(meas)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 3.780
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.603
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations": 13283,
      "number_observations_unique": 3729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "I/SigI",
          "value": 4.510
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.562
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
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      ]
    },
    {
      "resolution_limits": [2.360,2.270],
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      "number_observations_unique": 3634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.257
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        {
          "type": "I/SigI",
          "value": 5.990
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.789
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
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      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 13060,
      "number_observations_unique": 3470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.210
        },
        {
          "type": "I/SigI",
          "value": 7.110
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.764
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
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      ]
    },
    {
      "resolution_limits": [2.560,2.450],
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      "number_observations_unique": 3387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 8.440
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.704
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
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      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations": 11824,
      "number_observations_unique": 3221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 9.990
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.671
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        {
          "type": "CC(1/2)",
          "value": 0.985
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      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 10917,
      "number_observations_unique": 3059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 11.880
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.569
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations": 9649,
      "number_observations_unique": 2879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 13.820
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.352
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
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      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations": 9313,
      "number_observations_unique": 2715,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.077
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        {
          "type": "I/SigI",
          "value": 16.420
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        {
          "type": "Completeness",
          "value": 96.900
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        {
          "type": "Redundancy",
          "value": 3.430
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        {
          "type": "CC(1/2)",
          "value": 0.991
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      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations": 8957,
      "number_observations_unique": 2506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
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        {
          "type": "R(meas)",
          "value": 0.066
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        {
          "type": "I/SigI",
          "value": 19.390
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        {
          "type": "Completeness",
          "value": 97.400
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        {
          "type": "Redundancy",
          "value": 3.574
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        {
          "type": "CC(1/2)",
          "value": 0.994
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      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations": 8443,
      "number_observations_unique": 2315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.060
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        {
          "type": "I/SigI",
          "value": 21.510
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        {
          "type": "Completeness",
          "value": 97.800
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        {
          "type": "Redundancy",
          "value": 3.647
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        {
          "type": "CC(1/2)",
          "value": 0.996
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      ]
    },
    {
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      "number_observations_unique": 2117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
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        {
          "type": "R(meas)",
          "value": 0.059
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        {
          "type": "I/SigI",
          "value": 22.070
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        {
          "type": "Completeness",
          "value": 97.500
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        {
          "type": "Redundancy",
          "value": 3.585
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        {
          "type": "CC(1/2)",
          "value": 0.994
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      ]
    },
    {
      "resolution_limits": [4.910,4.250],
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      "number_observations_unique": 1848,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.047
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        {
          "type": "R(meas)",
          "value": 0.055
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        {
          "type": "I/SigI",
          "value": 22.690
        },
        {
          "type": "Completeness",
          "value": 98.200
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        {
          "type": "Redundancy",
          "value": 3.538
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        {
          "type": "CC(1/2)",
          "value": 0.995
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      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations": 5237,
      "number_observations_unique": 1569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
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        {
          "type": "R(meas)",
          "value": 0.057
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        {
          "type": "I/SigI",
          "value": 21.770
        },
        {
          "type": "Completeness",
          "value": 96.600
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        {
          "type": "Redundancy",
          "value": 3.338
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
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      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations": 4183,
      "number_observations_unique": 1192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.055
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        {
          "type": "I/SigI",
          "value": 22.780
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.509
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [38.720,8.500],
      "number_observations": 2431,
      "number_observations_unique": 666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
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        {
          "type": "I/SigI",
          "value": 24.360
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        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.650
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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