Data quality metrics extracted from 3pk1.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": "cc74b50200a3b9af302d413fdd8ba409",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 97.923,
    "b": 81.469,
    "c": 57.927,
    "alpha": 90.00,
    "beta": 124.23,
    "gamma": 90.00
  },
  "wavelengths": [0.95364],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.486],
    "number_observations_unique": 13065,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 17.13
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 5.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.50],
      "number_observations_unique": 1237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.641
        },
        {
          "type": "I/SigI",
          "value": 2.35
        },
        {
          "type": "Completeness",
          "value": 94.1
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.59],
      "number_observations_unique": 1273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.587
        },
        {
          "type": "I/SigI",
          "value": 2.82
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.69],
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.487
        },
        {
          "type": "I/SigI",
          "value": 3.69
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.82],
      "number_observations_unique": 1317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 4.90
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 5.9
        }
      ]
    },
    {
      "resolution_limits": [3.15,2.96],
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 6.70
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.15],
      "number_observations_unique": 1331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 10.88
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.39],
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 16.37
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    },
    {
      "resolution_limits": [4.27,3.73],
      "number_observations_unique": 1341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 24.10
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [5.38,4.27],
      "number_observations_unique": 1321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 31.89
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.38],
      "number_observations_unique": 1332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 41.47
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    }
  ]

}
  

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


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