Data quality metrics extracted from 4ft9.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": "b1dfda654dbdc5880442508a402b2996",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.169,
    "b": 65.802,
    "c": 57.959,
    "alpha": 90.00,
    "beta": 93.97,
    "gamma": 90.00
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.200],
    "number_observations_unique": 16412,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 9.800
      },
      {
        "type": "Completeness",
        "value": 95.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.200],
      "number_observations_unique": 1686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.280],
      "number_observations_unique": 1683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.370],
      "number_observations_unique": 1668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.480],
      "number_observations_unique": 1658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.610],
      "number_observations_unique": 1664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.770],
      "number_observations_unique": 1645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.980],
      "number_observations_unique": 1639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.280],
      "number_observations_unique": 1620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [4.720,3.760],
      "number_observations_unique": 1596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 91.500
        }
      ]
    },
    {
      "resolution_limits": [20.000,4.720],
      "number_observations_unique": 1553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 87.700
        }
      ]
    }
  ]

}
  

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


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