Data quality metrics extracted from 4ft3.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": "362e7a683b475419a6f565e9f99f215e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.987,
    "b": 65.753,
    "c": 57.920,
    "alpha": 90.00,
    "beta": 94.03,
    "gamma": 90.00
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.100],
    "number_observations_unique": 17166,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 15.000
      },
      {
        "type": "Completeness",
        "value": 86.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.170,2.100],
      "number_observations_unique": 695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 35.300
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.170],
      "number_observations_unique": 1148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 58.100
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.260],
      "number_observations_unique": 1569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 79.100
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.360],
      "number_observations_unique": 1828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 93.100
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.490],
      "number_observations_unique": 1960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.640],
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.850],
      "number_observations_unique": 1975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.130],
      "number_observations_unique": 1991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.510,3.590],
      "number_observations_unique": 1992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [20.000,4.510],
      "number_observations_unique": 2034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    }
  ]

}
  

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


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