Data quality metrics extracted from 5paq.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": "92c3344c7e44fd7081ac6c642661018a",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 95.42,
    "b": 95.42,
    "c": 117.85,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00060],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.71,1.590],
    "number_observations": 530004,
    "number_observations_unique": 139007,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 8.590
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.81
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.590],
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      "number_observations_unique": 10329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.741
        },
        {
          "type": "R(meas)",
          "value": 2.030
        },
        {
          "type": "I/SigI",
          "value": 0.860
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.326
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 38028,
      "number_observations_unique": 10048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.389
        },
        {
          "type": "R(meas)",
          "value": 1.617
        },
        {
          "type": "I/SigI",
          "value": 1.110
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.465
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.680],
      "number_observations": 37251,
      "number_observations_unique": 9803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.074
        },
        {
          "type": "R(meas)",
          "value": 1.250
        },
        {
          "type": "I/SigI",
          "value": 1.430
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.594
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.720],
      "number_observations": 36277,
      "number_observations_unique": 9530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.777
        },
        {
          "type": "R(meas)",
          "value": 0.904
        },
        {
          "type": "I/SigI",
          "value": 1.970
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.699
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.780],
      "number_observations": 35123,
      "number_observations_unique": 9216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.581
        },
        {
          "type": "R(meas)",
          "value": 0.677
        },
        {
          "type": "I/SigI",
          "value": 2.570
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.818
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 34166,
      "number_observations_unique": 8921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.441
        },
        {
          "type": "R(meas)",
          "value": 0.514
        },
        {
          "type": "I/SigI",
          "value": 3.350
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.900],
      "number_observations": 32895,
      "number_observations_unique": 8581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 4.730
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 31691,
      "number_observations_unique": 8276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 5.970
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations": 30293,
      "number_observations_unique": 7887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 7.570
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations": 29053,
      "number_observations_unique": 7559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 9.000
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.250],
      "number_observations": 27623,
      "number_observations_unique": 7201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 10.740
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.370],
      "number_observations": 25957,
      "number_observations_unique": 6774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 12.270
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.510],
      "number_observations": 24366,
      "number_observations_unique": 6353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 14.530
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.690],
      "number_observations": 22682,
      "number_observations_unique": 5920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 16.390
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.180,2.900],
      "number_observations": 20702,
      "number_observations_unique": 5444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 18.810
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.180],
      "number_observations": 18378,
      "number_observations_unique": 4882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 21.990
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.560],
      "number_observations": 16122,
      "number_observations_unique": 4273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 24.200
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.030,4.110],
      "number_observations": 13776,
      "number_observations_unique": 3634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 25.740
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.110,5.030],
      "number_observations": 10953,
      "number_observations_unique": 2839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 25.500
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [47.71,7.110],
      "number_observations": 5939,
      "number_observations_unique": 1537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 26.380
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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