Data quality metrics extracted from 5pa2.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": "e0ff2991bdc30a76ebf8012ed85ed9c6",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.667,
    "b": 54.435,
    "c": 81.363,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.39,1.120],
    "number_observations": 492458,
    "number_observations_unique": 84077,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "R(meas)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 13.960
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 5.86
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.150,1.120],
      "number_observations": 23294,
      "number_observations_unique": 5432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.702
        },
        {
          "type": "R(meas)",
          "value": 0.795
        },
        {
          "type": "I/SigI",
          "value": 1.550
        },
        {
          "type": "Completeness",
          "value": 87.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.705
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.150],
      "number_observations": 34663,
      "number_observations_unique": 6064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "R(meas)",
          "value": 0.963
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.739
        }
      ]
    },
    {
      "resolution_limits": [1.220,1.180],
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      "number_observations_unique": 5880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.621
        },
        {
          "type": "R(meas)",
          "value": 0.682
        },
        {
          "type": "I/SigI",
          "value": 2.360
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.855
        }
      ]
    },
    {
      "resolution_limits": [1.250,1.220],
      "number_observations": 31355,
      "number_observations_unique": 5658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.688
        },
        {
          "type": "R(meas)",
          "value": 0.761
        },
        {
          "type": "I/SigI",
          "value": 2.560
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.250],
      "number_observations": 31846,
      "number_observations_unique": 5528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.572
        },
        {
          "type": "R(meas)",
          "value": 0.631
        },
        {
          "type": "I/SigI",
          "value": 3.360
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.290],
      "number_observations": 33270,
      "number_observations_unique": 5386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "R(meas)",
          "value": 0.383
        },
        {
          "type": "I/SigI",
          "value": 4.650
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.340],
      "number_observations": 29512,
      "number_observations_unique": 5173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "R(meas)",
          "value": 0.431
        },
        {
          "type": "I/SigI",
          "value": 4.790
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.390],
      "number_observations": 29750,
      "number_observations_unique": 4987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 6.650
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.450],
      "number_observations": 29271,
      "number_observations_unique": 4815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 8.620
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.510],
      "number_observations": 28388,
      "number_observations_unique": 4572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 11.880
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.590],
      "number_observations": 28744,
      "number_observations_unique": 4413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 15.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.670],
      "number_observations": 25014,
      "number_observations_unique": 4181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 17.860
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.770],
      "number_observations": 25729,
      "number_observations_unique": 3906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 23.770
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.890],
      "number_observations": 21181,
      "number_observations_unique": 3637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 28.440
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.050],
      "number_observations": 19552,
      "number_observations_unique": 3379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 33.180
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.240],
      "number_observations": 17076,
      "number_observations_unique": 3071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 36.520
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.510],
      "number_observations": 17730,
      "number_observations_unique": 2740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 42.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.550,2.890],
      "number_observations": 14707,
      "number_observations_unique": 2339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 46.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.010,3.550],
      "number_observations": 9996,
      "number_observations_unique": 1830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 46.450
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [42.39,5.010],
      "number_observations": 6884,
      "number_observations_unique": 1086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 49.230
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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