Data quality metrics extracted from 4qfu.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": "cf2d61c24cd6e0a8901b97cca26cd6aa",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 115.950,
    "b": 117.589,
    "c": 125.249,
    "alpha": 91.60,
    "beta": 92.82,
    "gamma": 98.92
  },
  "wavelengths": [0.91837,0.97932,0.97885],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.868,1.90],
    "number_observations_unique": 459821,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 8.380
      },
      {
        "type": "Completeness",
        "value": 89.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations": 98294,
      "number_observations_unique": 42659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.415
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 80.900
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 113688,
      "number_observations_unique": 47999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 92.600
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations": 107311,
      "number_observations_unique": 45351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations": 106314,
      "number_observations_unique": 45013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 89.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations": 103025,
      "number_observations_unique": 43586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 85.100
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 116742,
      "number_observations_unique": 49128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations": 111468,
      "number_observations_unique": 47015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 91.500
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations": 106079,
      "number_observations_unique": 45091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 12.6
        },
        {
          "type": "Completeness",
          "value": 88.200
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.250],
      "number_observations": 110118,
      "number_observations_unique": 46988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 16.8
        },
        {
          "type": "Completeness",
          "value": 92.600
        }
      ]
    },
    {
      "resolution_limits": [46.868,4.080],
      "number_observations": 107574,
      "number_observations_unique": 46400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 19.1
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    }
  ]

}
  

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


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