Data quality metrics extracted from 4pl3.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": "cebb6c28a046eb26e1d335b8a534717f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 246.08,
    "b": 90.50,
    "c": 72.13,
    "alpha": 90.00,
    "beta": 91.88,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [72.09,2.900],
    "number_observations": 125401,
    "number_observations_unique": 21893,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.131
      },
      {
        "type": "R(meas)",
        "value": 0.153
      },
      {
        "type": "I/SigI",
        "value": 7.140
      },
      {
        "type": "Completeness",
        "value": 96.200
      },
      {
        "type": "Redundancy",
        "value": 3.69
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.980,2.900],
      "number_observations": 8586,
      "number_observations_unique": 2564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.846
        },
        {
          "type": "R(meas)",
          "value": 0.998
        },
        {
          "type": "I/SigI",
          "value": 1.170
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.980],
      "number_observations": 9306,
      "number_observations_unique": 2522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.721
        },
        {
          "type": "R(meas)",
          "value": 0.841
        },
        {
          "type": "I/SigI",
          "value": 1.550
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.060],
      "number_observations": 9448,
      "number_observations_unique": 2465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "R(meas)",
          "value": 0.616
        },
        {
          "type": "I/SigI",
          "value": 2.210
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.150],
      "number_observations": 8968,
      "number_observations_unique": 2349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "R(meas)",
          "value": 0.532
        },
        {
          "type": "I/SigI",
          "value": 2.660
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.240],
      "number_observations": 8830,
      "number_observations_unique": 2316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.454
        },
        {
          "type": "I/SigI",
          "value": 3.360
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.350],
      "number_observations": 7482,
      "number_observations_unique": 2097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.366
        },
        {
          "type": "I/SigI",
          "value": 4.420
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.470],
      "number_observations": 7972,
      "number_observations_unique": 2124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 4.920
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.600],
      "number_observations": 6132,
      "number_observations_unique": 1824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 5.760
        },
        {
          "type": "Completeness",
          "value": 88.000
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.740],
      "number_observations": 6405,
      "number_observations_unique": 1796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 6.750
        },
        {
          "type": "Completeness",
          "value": 90.200
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.910],
      "number_observations": 6461,
      "number_observations_unique": 1784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 7.860
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.100],
      "number_observations": 6698,
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 9.460
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [4.590,4.320],
      "number_observations": 6342,
      "number_observations_unique": 1692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 10.200
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.590],
      "number_observations": 5870,
      "number_observations_unique": 1559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 11.520
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.900],
      "number_observations": 5596,
      "number_observations_unique": 1477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 11.530
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [5.800,5.290],
      "number_observations": 5117,
      "number_observations_unique": 1331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 12.120
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.800],
      "number_observations": 4662,
      "number_observations_unique": 1226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 13.050
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [7.490,6.480],
      "number_observations": 4020,
      "number_observations_unique": 1059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 15.270
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [9.170,7.490],
      "number_observations": 3373,
      "number_observations_unique": 910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 18.970
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [12.970,9.170],
      "number_observations": 2720,
      "number_observations_unique": 702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 22.960
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [72.09,12.970],
      "number_observations": 1413,
      "number_observations_unique": 374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 23.470
        },
        {
          "type": "Completeness",
          "value": 88.200
        }
      ]
    }
  ]

}
  

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


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