Data quality metrics extracted from 4j6v.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": "71ef660bf4fc7e3e99e008afbf45fbb3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.90,
    "b": 78.33,
    "c": 82.16,
    "alpha": 90.0,
    "beta": 105.5,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [79.172,1.900],
    "number_observations_unique": 51526,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 11.7
      },
      {
        "type": "Completeness",
        "value": 97.6
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.900],
      "number_observations": 26596,
      "number_observations_unique": 7531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "I/SigI",
          "value": 1.60
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.000],
      "number_observations": 25927,
      "number_observations_unique": 7144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 2.40
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.120],
      "number_observations": 23635,
      "number_observations_unique": 6742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 3.80
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.270],
      "number_observations": 22553,
      "number_observations_unique": 6298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 8.10
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.450],
      "number_observations": 21001,
      "number_observations_unique": 5801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 7.60
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.690],
      "number_observations": 18840,
      "number_observations_unique": 5272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 11.80
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.000],
      "number_observations": 16437,
      "number_observations_unique": 4663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 11.20
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.470],
      "number_observations": 12799,
      "number_observations_unique": 3938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 11.20
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.250],
      "number_observations": 8589,
      "number_observations_unique": 2905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 10.60
        },
        {
          "type": "Completeness",
          "value": 94.3
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [43.841,6.010],
      "number_observations": 3775,
      "number_observations_unique": 1232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 9.00
        },
        {
          "type": "Completeness",
          "value": 71.1
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    }
  ]

}
  

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


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