Data quality metrics extracted from 4kqw.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": "5b8449baf737eed62f74757d3db2995b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 52.205,
    "b": 118.934,
    "c": 62.158,
    "alpha": 90.00,
    "beta": 101.17,
    "gamma": 90.00
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.99,1.39],
    "number_observations_unique": 137256,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 12.0
      },
      {
        "type": "Completeness",
        "value": 92.9
      },
      {
        "type": "Redundancy",
        "value": 2.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.47,1.39],
      "number_observations_unique": 16986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 78.9
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [1.56,1.47],
      "number_observations_unique": 19841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.56],
      "number_observations_unique": 18429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    },
    {
      "resolution_limits": [1.80,1.67],
      "number_observations_unique": 17426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.80],
      "number_observations_unique": 15655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 95.4
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    },
    {
      "resolution_limits": [2.20,1.97],
      "number_observations_unique": 14220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.20],
      "number_observations_unique": 12192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 93.0
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.54],
      "number_observations_unique": 10363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 93.3
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [4.41,3.12],
      "number_observations_unique": 7821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 91.2
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [60.99,4.41],
      "number_observations_unique": 4323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 91.0
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    }
  ]

}
  

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


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