Data quality metrics extracted from 5pa5.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": "e21bd5be2e8034f4a9665bbfddac25b8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.732,
    "b": 54.387,
    "c": 81.242,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.19,1.630],
    "number_observations": 180707,
    "number_observations_unique": 28116,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.135
      },
      {
        "type": "R(meas)",
        "value": 0.148
      },
      {
        "type": "I/SigI",
        "value": 9.660
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.43
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.670,1.630],
      "number_observations": 10425,
      "number_observations_unique": 1979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.240
        },
        {
          "type": "R(meas)",
          "value": 1.374
        },
        {
          "type": "I/SigI",
          "value": 1.260
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.552
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.670],
      "number_observations": 13580,
      "number_observations_unique": 2024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.046
        },
        {
          "type": "R(meas)",
          "value": 1.134
        },
        {
          "type": "I/SigI",
          "value": 1.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.722
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.720],
      "number_observations": 12810,
      "number_observations_unique": 1934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.884
        },
        {
          "type": "R(meas)",
          "value": 0.959
        },
        {
          "type": "I/SigI",
          "value": 2.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.770],
      "number_observations": 12021,
      "number_observations_unique": 1868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.698
        },
        {
          "type": "R(meas)",
          "value": 0.759
        },
        {
          "type": "I/SigI",
          "value": 2.590
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.820],
      "number_observations": 11496,
      "number_observations_unique": 1843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "R(meas)",
          "value": 0.621
        },
        {
          "type": "I/SigI",
          "value": 3.120
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.880],
      "number_observations": 11991,
      "number_observations_unique": 1771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "R(meas)",
          "value": 0.516
        },
        {
          "type": "I/SigI",
          "value": 4.080
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.926
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.950],
      "number_observations": 11636,
      "number_observations_unique": 1725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 5.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.020],
      "number_observations": 10989,
      "number_observations_unique": 1663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "I/SigI",
          "value": 6.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 10121,
      "number_observations_unique": 1584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 7.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.200],
      "number_observations": 9636,
      "number_observations_unique": 1515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.252
        },
        {
          "type": "I/SigI",
          "value": 8.340
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.310],
      "number_observations": 9871,
      "number_observations_unique": 1446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 10.950
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.430],
      "number_observations": 9327,
      "number_observations_unique": 1392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 12.270
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.580],
      "number_observations": 8524,
      "number_observations_unique": 1300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 14.250
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.760],
      "number_observations": 7564,
      "number_observations_unique": 1221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 16.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.260,2.980],
      "number_observations": 7555,
      "number_observations_unique": 1118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 21.120
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.260],
      "number_observations": 6800,
      "number_observations_unique": 1033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 25.600
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.640],
      "number_observations": 5450,
      "number_observations_unique": 910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 27.190
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.150,4.210],
      "number_observations": 4998,
      "number_observations_unique": 786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 30.820
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.290,5.150],
      "number_observations": 3834,
      "number_observations_unique": 622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 26.480
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [45.19,7.290],
      "number_observations": 2079,
      "number_observations_unique": 382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 31.360
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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