Data quality metrics extracted from 3kj6.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": "29d932e6eaaae75821e8b59c8512ab01",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 338.6,
    "b": 48.6,
    "c": 88.9,
    "alpha": 90.0,
    "beta": 104.4,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.400],
    "number_observations_unique": 19946,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 5.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.52,3.40],
      "number_observations_unique": 1819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "Completeness",
          "value": 90.20
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.52],
      "number_observations_unique": 1897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "Completeness",
          "value": 96.40
        },
        {
          "type": "Redundancy",
          "value": 4.30
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.66],
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.83],
      "number_observations_unique": 2006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [4.28,4.03],
      "number_observations_unique": 1996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 5.80
        }
      ]
    },
    {
      "resolution_limits": [4.61,4.28],
      "number_observations_unique": 2012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [5.08,4.61],
      "number_observations_unique": 2025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [5.81,5.08],
      "number_observations_unique": 2036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [7.32,5.81],
      "number_observations_unique": 2058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,7.32],
      "number_observations_unique": 2112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    }
  ]

}
  

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


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