Data quality metrics extracted from 3ptj.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": "4d45b91fbda281405998ed46ce89d180",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 46.977,
    "b": 49.839,
    "c": 76.672,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97884],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.60],
    "number_observations_unique": 11594,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 30.8
      },
      {
        "type": "Completeness",
        "value": 97.8
      },
      {
        "type": "Redundancy",
        "value": 9.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.69,2.60],
      "number_observations_unique": 567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 38.4
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 10.2
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.69],
      "number_observations_unique": 584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 38.2
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 10.2
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.80],
      "number_observations_unique": 579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 39.1
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 10.2
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.93],
      "number_observations_unique": 560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 40.5
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 10.1
        }
      ]
    },
    {
      "resolution_limits": [3.28,3.08],
      "number_observations_unique": 582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 45.2
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 10.2
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.28],
      "number_observations_unique": 569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 41.5
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 9.9
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.53],
      "number_observations_unique": 579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 36.4
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 9.7
        }
      ]
    },
    {
      "resolution_limits": [4.44,3.88],
      "number_observations_unique": 570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 29.9
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 9.4
        }
      ]
    },
    {
      "resolution_limits": [5.59,4.44],
      "number_observations_unique": 586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 26.5
        },
        {
          "type": "Completeness",
          "value": 95.1
        },
        {
          "type": "Redundancy",
          "value": 9.2
        }
      ]
    },
    {
      "resolution_limits": [30.00,5.59],
      "number_observations_unique": 621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 22.9
        },
        {
          "type": "Completeness",
          "value": 94.4
        },
        {
          "type": "Redundancy",
          "value": 9.4
        }
      ]
    }
  ]

}
  

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


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