Data quality metrics extracted from 3kj1.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": "9c87067273e30ecf34f92e4ad1826f2f",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 53.066,
    "b": 72.007,
    "c": 117.845,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.950],
    "number_observations_unique": 16418,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 15.100
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 10.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.02,1.95],
      "number_observations_unique": 1299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.426
        },
        {
          "type": "Completeness",
          "value": 79.50
        },
        {
          "type": "Redundancy",
          "value": 7.60
        }
      ]
    },
    {
      "resolution_limits": [2.10,2.02],
      "number_observations_unique": 1618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "Completeness",
          "value": 96.30
        },
        {
          "type": "Redundancy",
          "value": 9.60
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.10],
      "number_observations_unique": 1636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 98.00
        },
        {
          "type": "Redundancy",
          "value": 10.50
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.20],
      "number_observations_unique": 1660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 98.30
        },
        {
          "type": "Redundancy",
          "value": 10.40
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.31],
      "number_observations_unique": 1644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.46],
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.65],
      "number_observations_unique": 1658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 10.50
        }
      ]
    },
    {
      "resolution_limits": [3.33,2.91],
      "number_observations_unique": 1703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    },
    {
      "resolution_limits": [4.20,3.33],
      "number_observations_unique": 1720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.20],
      "number_observations_unique": 1796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 10.10
        }
      ]
    }
  ]

}
  

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


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