Data quality metrics extracted from 4pt5.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": "c940f4035b252956395fc4f1e06d071a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 100.82,
    "b": 47.26,
    "c": 88.77,
    "alpha": 90.0,
    "beta": 121.6,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.88,2.59],
    "number_observations_unique": 11005,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 8.80
      },
      {
        "type": "Completeness",
        "value": 93.7
      },
      {
        "type": "Redundancy",
        "value": 2.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.74,2.59],
      "number_observations_unique": 1611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.06
        },
        {
          "type": "I/SigI",
          "value": 1.05
        },
        {
          "type": "Completeness",
          "value": 92.1
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.74],
      "number_observations_unique": 1630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.599
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 97.4
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.93],
      "number_observations_unique": 1476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [3.45,3.16],
      "number_observations_unique": 1379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 95.9
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [3.84,3.45],
      "number_observations_unique": 1227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 95.2
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [20.0,3.84],
      "number_observations_unique": 3150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 20.0
        },
        {
          "type": "Completeness",
          "value": 90.0
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    }
  ]

}
  

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


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