Data quality metrics extracted from 5pa4.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": "3165c7ed48dabf67133c58175a9a4ae0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.676,
    "b": 54.204,
    "c": 81.426,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.12,1.990],
    "number_observations": 99295,
    "number_observations_unique": 15538,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.221
      },
      {
        "type": "R(meas)",
        "value": 0.241
      },
      {
        "type": "I/SigI",
        "value": 6.890
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 6.39
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.040,1.990],
      "number_observations": 7000,
      "number_observations_unique": 1124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.577
        },
        {
          "type": "R(meas)",
          "value": 1.722
        },
        {
          "type": "I/SigI",
          "value": 1.130
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.497
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.040],
      "number_observations": 7179,
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.223
        },
        {
          "type": "R(meas)",
          "value": 1.331
        },
        {
          "type": "I/SigI",
          "value": 1.530
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.575
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 7424,
      "number_observations_unique": 1081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.033
        },
        {
          "type": "R(meas)",
          "value": 1.118
        },
        {
          "type": "I/SigI",
          "value": 1.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.745
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 6636,
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.392
        },
        {
          "type": "R(meas)",
          "value": 1.512
        },
        {
          "type": "I/SigI",
          "value": 1.440
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.690
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.220],
      "number_observations": 5729,
      "number_observations_unique": 939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.953
        },
        {
          "type": "R(meas)",
          "value": 1.047
        },
        {
          "type": "I/SigI",
          "value": 2.210
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.300],
      "number_observations": 6444,
      "number_observations_unique": 991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.625
        },
        {
          "type": "R(meas)",
          "value": 0.680
        },
        {
          "type": "I/SigI",
          "value": 3.040
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.380],
      "number_observations": 5840,
      "number_observations_unique": 943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.531
        },
        {
          "type": "R(meas)",
          "value": 0.580
        },
        {
          "type": "I/SigI",
          "value": 3.380
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.470],
      "number_observations": 5887,
      "number_observations_unique": 909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "I/SigI",
          "value": 4.040
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.570],
      "number_observations": 5957,
      "number_observations_unique": 885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "R(meas)",
          "value": 0.403
        },
        {
          "type": "I/SigI",
          "value": 5.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.680],
      "number_observations": 5606,
      "number_observations_unique": 845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.344
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.810],
      "number_observations": 5470,
      "number_observations_unique": 820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 7.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.970],
      "number_observations": 4801,
      "number_observations_unique": 768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 9.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.150],
      "number_observations": 4569,
      "number_observations_unique": 731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 11.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.360],
      "number_observations": 4388,
      "number_observations_unique": 671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 14.010
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.630],
      "number_observations": 3750,
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 15.740
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.450,3.980],
      "number_observations": 3543,
      "number_observations_unique": 574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 18.230
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.450],
      "number_observations": 3023,
      "number_observations_unique": 517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 18.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.290,5.140],
      "number_observations": 2846,
      "number_observations_unique": 446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 15.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [8.900,6.290],
      "number_observations": 2020,
      "number_observations_unique": 351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 18.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [45.12,8.900],
      "number_observations": 1183,
      "number_observations_unique": 220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 24.010
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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