Data quality metrics extracted from 5p9d.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": "e6ff61c7deb3a0d105e1fb4417e25738",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.982,
    "b": 53.958,
    "c": 80.794,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97820],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.51,1.420],
    "number_observations": 169036,
    "number_observations_unique": 41034,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "R(meas)",
        "value": 0.121
      },
      {
        "type": "I/SigI",
        "value": 9.330
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 4.12
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.460,1.420],
      "number_observations": 10749,
      "number_observations_unique": 2952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.924
        },
        {
          "type": "R(meas)",
          "value": 1.079
        },
        {
          "type": "I/SigI",
          "value": 1.310
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.599
        }
      ]
    },
    {
      "resolution_limits": [1.500,1.460],
      "number_observations": 10362,
      "number_observations_unique": 2876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.837
        },
        {
          "type": "R(meas)",
          "value": 0.982
        },
        {
          "type": "I/SigI",
          "value": 1.640
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.500],
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      "number_observations_unique": 2835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.549
        },
        {
          "type": "R(meas)",
          "value": 0.637
        },
        {
          "type": "I/SigI",
          "value": 2.370
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.776
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.540],
      "number_observations": 10769,
      "number_observations_unique": 2796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "R(meas)",
          "value": 0.523
        },
        {
          "type": "I/SigI",
          "value": 2.880
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.853
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.590],
      "number_observations": 10807,
      "number_observations_unique": 2698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "R(meas)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 3.720
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.640],
      "number_observations": 10729,
      "number_observations_unique": 2643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.390
        },
        {
          "type": "I/SigI",
          "value": 4.360
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.700],
      "number_observations": 10648,
      "number_observations_unique": 2563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "R(meas)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 5.280
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.936
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations": 10440,
      "number_observations_unique": 2456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 6.670
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.830],
      "number_observations": 8804,
      "number_observations_unique": 2221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 7.550
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.910],
      "number_observations": 8131,
      "number_observations_unique": 2069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 9.820
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.010],
      "number_observations": 9640,
      "number_observations_unique": 2161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 11.930
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.120],
      "number_observations": 8563,
      "number_observations_unique": 2000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 13.370
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.250],
      "number_observations": 8030,
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 15.170
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.400],
      "number_observations": 8527,
      "number_observations_unique": 1803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 16.830
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.590],
      "number_observations": 8064,
      "number_observations_unique": 1681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 18.850
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.180,2.840],
      "number_observations": 7254,
      "number_observations_unique": 1517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 21.500
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.180],
      "number_observations": 5851,
      "number_observations_unique": 1336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 23.700
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.490,3.670],
      "number_observations": 4563,
      "number_observations_unique": 1118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 24.430
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.350,4.490],
      "number_observations": 4094,
      "number_observations_unique": 916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 25.190
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [42.51,6.350],
      "number_observations": 2234,
      "number_observations_unique": 536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 25.470
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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