Data quality metrics extracted from 4tkw.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": "5e4bd9d69f0c318cd07252f162a98c65",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 43.06,
    "b": 84.40,
    "c": 65.09,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.870,1.800],
    "number_observations": 142122,
    "number_observations_unique": 22582,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 10.840
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 6.26
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.800],
      "number_observations": 9256,
      "number_observations_unique": 1598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.121
        },
        {
          "type": "R(meas)",
          "value": 1.233
        },
        {
          "type": "I/SigI",
          "value": 1.580
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.69
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 10724,
      "number_observations_unique": 1601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.885
        },
        {
          "type": "R(meas)",
          "value": 0.958
        },
        {
          "type": "I/SigI",
          "value": 2.270
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 10506,
      "number_observations_unique": 1578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.638
        },
        {
          "type": "R(meas)",
          "value": 0.692
        },
        {
          "type": "I/SigI",
          "value": 3.030
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 10024,
      "number_observations_unique": 1519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.510
        },
        {
          "type": "R(meas)",
          "value": 0.554
        },
        {
          "type": "I/SigI",
          "value": 3.810
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations": 9437,
      "number_observations_unique": 1454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.404
        },
        {
          "type": "R(meas)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 4.560
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations": 8945,
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 5.460
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "number_observations": 8121,
      "number_observations_unique": 1370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 6.750
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations": 9001,
      "number_observations_unique": 1339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 7.850
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.320],
      "number_observations": 8458,
      "number_observations_unique": 1272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 8.760
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.430],
      "number_observations": 8118,
      "number_observations_unique": 1239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 10.390
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.550],
      "number_observations": 7295,
      "number_observations_unique": 1157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 12.010
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.680],
      "number_observations": 6240,
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 13.860
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.850],
      "number_observations": 6911,
      "number_observations_unique": 1056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 17.990
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.040],
      "number_observations": 6365,
      "number_observations_unique": 985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 20.810
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.290],
      "number_observations": 5588,
      "number_observations_unique": 899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 24.360
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.600],
      "number_observations": 4670,
      "number_observations_unique": 818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 24.890
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.020],
      "number_observations": 4193,
      "number_observations_unique": 733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 26.920
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.650],
      "number_observations": 3867,
      "number_observations_unique": 631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 28.790
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [8.050,5.690],
      "number_observations": 2825,
      "number_observations_unique": 511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 25.950
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [19.870,8.050],
      "number_observations": 1578,
      "number_observations_unique": 284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 27.300
        },
        {
          "type": "Completeness",
          "value": 90.700
        }
      ]
    }
  ]

}
  

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


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