Data quality metrics extracted from 4ptb.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": "a0700bc466e55a9b9a5c925369ec5f63",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 127.520,
    "b": 45.183,
    "c": 83.188,
    "alpha": 90.00,
    "beta": 102.21,
    "gamma": 90.00
  },
  "wavelengths": [1.28200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.37,1.6],
    "number_observations_unique": 58158,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 23.3
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 6.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.69,1.60],
      "number_observations_unique": 17539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 4.65
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.45
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.69],
      "number_observations_unique": 16916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 7.37
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.48
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.81],
      "number_observations_unique": 15915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 11.54
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.14,1.96],
      "number_observations_unique": 14749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 16.99
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.55
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.14],
      "number_observations_unique": 13427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 21.87
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.38
        }
      ]
    },
    {
      "resolution_limits": [2.76,2.39],
      "number_observations_unique": 11967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 25.86
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [3.37,2.76],
      "number_observations_unique": 10036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 27.63
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.26
        }
      ]
    },
    {
      "resolution_limits": [4.73,3.37],
      "number_observations_unique": 7835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 30.49
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.35
        }
      ]
    },
    {
      "resolution_limits": [28.37,4.73],
      "number_observations_unique": 4382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 30.74
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.32
        }
      ]
    }
  ]

}
  

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


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