Data quality metrics extracted from 4qrl.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": "529625d3a08795392890ea7604b8ff4b",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 48.851,
    "b": 48.851,
    "c": 78.451,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91837],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.225,1.79],
    "number_observations_unique": 10664,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 18.230
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.34
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 6578,
      "number_observations_unique": 986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.725
        },
        {
          "type": "I/SigI",
          "value": 2.43
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.67
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.850],
      "number_observations": 7411,
      "number_observations_unique": 1134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.930],
      "number_observations": 6622,
      "number_observations_unique": 1055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.020],
      "number_observations": 6302,
      "number_observations_unique": 995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.120],
      "number_observations": 6843,
      "number_observations_unique": 1023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 10.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.250],
      "number_observations": 7233,
      "number_observations_unique": 1100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.430],
      "number_observations": 6294,
      "number_observations_unique": 1036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.670],
      "number_observations": 7206,
      "number_observations_unique": 1091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 28.2
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.060],
      "number_observations": 6283,
      "number_observations_unique": 1079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 41.0
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [39.230,3.850],
      "number_observations": 6816,
      "number_observations_unique": 1165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 47.5
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    }
  ]

}
  

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


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