Data quality metrics extracted from 4xnn.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": "5d885fcb621ca97695c60c94ca45fff1",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 128.29,
    "b": 47.02,
    "c": 173.50,
    "alpha": 90.00,
    "beta": 108.23,
    "gamma": 90.00
  },
  "wavelengths": [0.97625],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.6,1.900],
    "number_observations": 241715,
    "number_observations_unique": 75459,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "R(meas)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 7.850
      },
      {
        "type": "Completeness",
        "value": 90.000
      },
      {
        "type": "Redundancy",
        "value": 1.76
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 18030,
      "number_observations_unique": 10259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.584
        },
        {
          "type": "R(meas)",
          "value": 0.826
        },
        {
          "type": "I/SigI",
          "value": 1.460
        },
        {
          "type": "Completeness",
          "value": 91.000
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 16972,
      "number_observations_unique": 9711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "R(meas)",
          "value": 0.654
        },
        {
          "type": "I/SigI",
          "value": 1.830
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 17291,
      "number_observations_unique": 9816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.380
        },
        {
          "type": "R(meas)",
          "value": 0.537
        },
        {
          "type": "I/SigI",
          "value": 2.330
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 16604,
      "number_observations_unique": 9453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.436
        },
        {
          "type": "I/SigI",
          "value": 2.930
        },
        {
          "type": "Completeness",
          "value": 91.200
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 15228,
      "number_observations_unique": 8785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 3.550
        },
        {
          "type": "Completeness",
          "value": 88.100
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations": 15649,
      "number_observations_unique": 8927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 4.440
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.270],
      "number_observations": 15182,
      "number_observations_unique": 8549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 5.220
        },
        {
          "type": "Completeness",
          "value": 91.100
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 14287,
      "number_observations_unique": 8157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 5.840
        },
        {
          "type": "Completeness",
          "value": 90.800
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.450],
      "number_observations": 14527,
      "number_observations_unique": 8144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 6.860
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations": 13722,
      "number_observations_unique": 7720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 8.090
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 12572,
      "number_observations_unique": 7123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 9.680
        },
        {
          "type": "Completeness",
          "value": 90.500
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations": 12497,
      "number_observations_unique": 6930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 11.070
        },
        {
          "type": "Completeness",
          "value": 93.300
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations": 10966,
      "number_observations_unique": 6210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 12.880
        },
        {
          "type": "Completeness",
          "value": 89.000
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations": 10602,
      "number_observations_unique": 5927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 15.350
        },
        {
          "type": "Completeness",
          "value": 91.000
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations": 9288,
      "number_observations_unique": 5237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 17.250
        },
        {
          "type": "Completeness",
          "value": 87.400
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.800],
      "number_observations": 8092,
      "number_observations_unique": 4505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 18.600
        },
        {
          "type": "Completeness",
          "value": 83.300
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.250],
      "number_observations": 6945,
      "number_observations_unique": 3909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 19.310
        },
        {
          "type": "Completeness",
          "value": 82.500
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations": 6249,
      "number_observations_unique": 3455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 18.990
        },
        {
          "type": "Completeness",
          "value": 85.900
        }
      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations": 4590,
      "number_observations_unique": 2511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 19.190
        },
        {
          "type": "Completeness",
          "value": 80.700
        }
      ]
    },
    {
      "resolution_limits": [43.6,8.500],
      "number_observations": 2422,
      "number_observations_unique": 1313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 21.070
        },
        {
          "type": "Completeness",
          "value": 77.300
        }
      ]
    }
  ]

}
  

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


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