Data quality metrics extracted from 4kl6.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": "83d56cec61229563f923e6f7f24ee42c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 39.72,
    "b": 64.01,
    "c": 64.22,
    "alpha": 109.02,
    "beta": 99.53,
    "gamma": 95.52
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.2],
    "number_observations_unique": 27269,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "Completeness",
        "value": 92
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.33,2.2],
      "number_observations_unique": 8014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "I/SigI",
          "value": 2.12
        },
        {
          "type": "Completeness",
          "value": 90.6
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.33],
      "number_observations_unique": 7834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 3.04
        },
        {
          "type": "Completeness",
          "value": 92.7
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.49],
      "number_observations_unique": 7041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 3.91
        },
        {
          "type": "Completeness",
          "value": 92.8
        },
        {
          "type": "Redundancy",
          "value": 1.7
        }
      ]
    },
    {
      "resolution_limits": [2.95,2.69],
      "number_observations_unique": 6667,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 6.42
        },
        {
          "type": "Completeness",
          "value": 93.4
        },
        {
          "type": "Redundancy",
          "value": 1.7
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.95],
      "number_observations_unique": 6057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 9.92
        },
        {
          "type": "Completeness",
          "value": 92.7
        },
        {
          "type": "Redundancy",
          "value": 1.7
        }
      ]
    },
    {
      "resolution_limits": [3.8,3.29],
      "number_observations_unique": 5092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 14.64
        },
        {
          "type": "Completeness",
          "value": 91.2
        },
        {
          "type": "Redundancy",
          "value": 1.7
        }
      ]
    },
    {
      "resolution_limits": [4.64,3.8],
      "number_observations_unique": 4470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 21.15
        },
        {
          "type": "Completeness",
          "value": 91.4
        },
        {
          "type": "Redundancy",
          "value": 1.7
        }
      ]
    },
    {
      "resolution_limits": [6.52,4.64],
      "number_observations_unique": 3331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 19.13
        },
        {
          "type": "Completeness",
          "value": 91.4
        },
        {
          "type": "Redundancy",
          "value": 1.6
        }
      ]
    },
    {
      "resolution_limits": [50,6.52],
      "number_observations_unique": 1967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 25.4
        },
        {
          "type": "Completeness",
          "value": 94.5
        },
        {
          "type": "Redundancy",
          "value": 1.7
        }
      ]
    }
  ]

}
  

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


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