Data quality metrics extracted from 4wum.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": "de8778fdcf9ab33529624186227c368d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 79.43,
    "b": 79.51,
    "c": 232.34,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93340],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.770],
    "number_observations": 1012203,
    "number_observations_unique": 143780,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.148
      },
      {
        "type": "R(meas)",
        "value": 0.160
      },
      {
        "type": "I/SigI",
        "value": 11.630
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 16
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.820,1.770],
      "number_observations": 46142,
      "number_observations_unique": 10449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.918
        },
        {
          "type": "R(meas)",
          "value": 1.042
        },
        {
          "type": "I/SigI",
          "value": 1.660
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.820],
      "number_observations": 54542,
      "number_observations_unique": 10185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.779
        },
        {
          "type": "R(meas)",
          "value": 0.864
        },
        {
          "type": "I/SigI",
          "value": 2.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.870],
      "number_observations": 69611,
      "number_observations_unique": 10023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.694
        },
        {
          "type": "R(meas)",
          "value": 0.750
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.920],
      "number_observations": 73149,
      "number_observations_unique": 9727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.539
        },
        {
          "type": "R(meas)",
          "value": 0.579
        },
        {
          "type": "I/SigI",
          "value": 4.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.980],
      "number_observations": 70938,
      "number_observations_unique": 9436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.483
        },
        {
          "type": "I/SigI",
          "value": 5.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.040],
      "number_observations": 68504,
      "number_observations_unique": 9104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "R(meas)",
          "value": 0.398
        },
        {
          "type": "I/SigI",
          "value": 6.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.120],
      "number_observations": 66291,
      "number_observations_unique": 8808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 7.470
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.200],
      "number_observations": 63736,
      "number_observations_unique": 8473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 8.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations": 61235,
      "number_observations_unique": 8133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 9.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.390],
      "number_observations": 58842,
      "number_observations_unique": 7824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 11.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.500],
      "number_observations": 55665,
      "number_observations_unique": 7398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 12.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.640],
      "number_observations": 52730,
      "number_observations_unique": 7042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 14.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.800],
      "number_observations": 49457,
      "number_observations_unique": 6627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 16.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.990],
      "number_observations": 46113,
      "number_observations_unique": 6221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 20.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.230],
      "number_observations": 42018,
      "number_observations_unique": 5695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 25.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.540],
      "number_observations": 38045,
      "number_observations_unique": 5207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 28.920
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.570,3.960],
      "number_observations": 33253,
      "number_observations_unique": 4599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 32.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.570],
      "number_observations": 28369,
      "number_observations_unique": 3942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 32.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.920,5.600],
      "number_observations": 21919,
      "number_observations_unique": 3099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 29.120
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [50,7.920],
      "number_observations": 11644,
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 34.920
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    }
  ]

}
  

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


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