Data quality metrics extracted from 5ndv.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "f1fd2edad51738326ad0826281fb5cc4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 434.53,
    "b": 293.33,
    "c": 295.79,
    "alpha": 90.0,
    "beta": 97.4,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [146.665,3.300],
    "number_observations": 16313251,
    "number_observations_unique": 1098455,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.321
      },
      {
        "type": "R(meas)",
        "value": 0.332
      },
      {
        "type": "I/SigI",
        "value": 7.370
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.851
      },
      {
        "type": "CC(1/2)",
        "value": 0.989
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.400,3.300],
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      "number_observations_unique": 93862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.876
        },
        {
          "type": "R(meas)",
          "value": 2.031
        },
        {
          "type": "I/SigI",
          "value": 0.960
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.681
        },
        {
          "type": "CC(1/2)",
          "value": 0.349
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.400],
      "number_observations": 877492,
      "number_observations_unique": 83428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.586
        },
        {
          "type": "R(meas)",
          "value": 1.666
        },
        {
          "type": "I/SigI",
          "value": 1.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.518
        },
        {
          "type": "CC(1/2)",
          "value": 0.529
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.500],
      "number_observations": 1065870,
      "number_observations_unique": 74413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.312
        },
        {
          "type": "R(meas)",
          "value": 1.360
        },
        {
          "type": "I/SigI",
          "value": 2.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.324
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.600],
      "number_observations": 1017324,
      "number_observations_unique": 66555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.087
        },
        {
          "type": "R(meas)",
          "value": 1.124
        },
        {
          "type": "I/SigI",
          "value": 2.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.285
        },
        {
          "type": "CC(1/2)",
          "value": 0.824
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.700],
      "number_observations": 967521,
      "number_observations_unique": 59863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.901
        },
        {
          "type": "R(meas)",
          "value": 0.930
        },
        {
          "type": "I/SigI",
          "value": 3.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.162
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.800],
      "number_observations": 851360,
      "number_observations_unique": 53780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "R(meas)",
          "value": 0.757
        },
        {
          "type": "I/SigI",
          "value": 4.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.830
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.900],
      "number_observations": 810177,
      "number_observations_unique": 48668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.623
        },
        {
          "type": "R(meas)",
          "value": 0.642
        },
        {
          "type": "I/SigI",
          "value": 4.860
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.647
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.000],
      "number_observations": 3003863,
      "number_observations_unique": 183341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(meas)",
          "value": 0.444
        },
        {
          "type": "I/SigI",
          "value": 6.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.384
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.500],
      "number_observations": 1907340,
      "number_observations_unique": 117386,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "I/SigI",
          "value": 9.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.248
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [7.500,5.000],
      "number_observations": 3658341,
      "number_observations_unique": 222646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 12.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.431
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [10.000,7.500],
      "number_observations": 885644,
      "number_observations_unique": 54428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 17.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.272
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [25.000,10.000],
      "number_observations": 600854,
      "number_observations_unique": 37490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 20.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.027
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [50.000,25.000],
      "number_observations": 37238,
      "number_observations_unique": 2304,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 22.870
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 16.162
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
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      ]
    },
    {
      "resolution_limits": [75.000,50.000],
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      "number_observations_unique": 226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 19.150
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 11.332
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [100.000,75.000],
      "number_observations": 266,
      "number_observations_unique": 42,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 13.790
        },
        {
          "type": "Completeness",
          "value": 70.000
        },
        {
          "type": "Redundancy",
          "value": 6.333
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
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      ]
    },
    {
      "resolution_limits": [125.000,100.000],
      "number_observations": 208,
      "number_observations_unique": 14,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 50.530
        },
        {
          "type": "Completeness",
          "value": 73.700
        },
        {
          "type": "Redundancy",
          "value": 14.857
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [150.000,125.000],
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      "number_observations_unique": 9,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 38.970
        },
        {
          "type": "Completeness",
          "value": 64.300
        },
        {
          "type": "Redundancy",
          "value": 7.111
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [150.000,146.665],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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