Data quality metrics extracted from 5d4l.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": "8f107d20d4e3c09bf3648a96c24e8535",
  "space_group_name": "P 3",
  "unit_cell": {
    "a": 82.69,
    "b": 82.69,
    "c": 31.53,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [71.61,2.300],
    "number_observations": 121103,
    "number_observations_unique": 10491,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "R(meas)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 16.960
      },
      {
        "type": "Completeness",
        "value": 97.400
      },
      {
        "type": "Redundancy",
        "value": 11.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.360,2.300],
      "number_observations": 7666,
      "number_observations_unique": 747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.698
        },
        {
          "type": "R(meas)",
          "value": 0.733
        },
        {
          "type": "I/SigI",
          "value": 3.240
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 10.5
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.360],
      "number_observations": 8691,
      "number_observations_unique": 727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.630
        },
        {
          "type": "R(meas)",
          "value": 0.658
        },
        {
          "type": "I/SigI",
          "value": 4.100
        },
        {
          "type": "Completeness",
          "value": 92.400
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations": 8262,
      "number_observations_unique": 708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.558
        },
        {
          "type": "R(meas)",
          "value": 0.583
        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.490],
      "number_observations": 8525,
      "number_observations_unique": 739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "R(meas)",
          "value": 0.507
        },
        {
          "type": "I/SigI",
          "value": 5.180
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.570],
      "number_observations": 8139,
      "number_observations_unique": 680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "R(meas)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 5.800
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.650],
      "number_observations": 7868,
      "number_observations_unique": 673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.402
        },
        {
          "type": "I/SigI",
          "value": 6.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.750],
      "number_observations": 7617,
      "number_observations_unique": 657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.325
        },
        {
          "type": "I/SigI",
          "value": 8.090
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.850],
      "number_observations": 7227,
      "number_observations_unique": 608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "R(meas)",
          "value": 0.271
        },
        {
          "type": "I/SigI",
          "value": 10.020
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.970],
      "number_observations": 6895,
      "number_observations_unique": 603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 12.540
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.100],
      "number_observations": 6849,
      "number_observations_unique": 578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 16.640
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.250],
      "number_observations": 6426,
      "number_observations_unique": 556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 20.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.420],
      "number_observations": 5712,
      "number_observations_unique": 493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 24.230
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.630],
      "number_observations": 5861,
      "number_observations_unique": 512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 30.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.190,3.880],
      "number_observations": 5272,
      "number_observations_unique": 455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 33.160
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [4.590,4.190],
      "number_observations": 4632,
      "number_observations_unique": 412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 41.220
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.590],
      "number_observations": 4429,
      "number_observations_unique": 382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 46.340
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.930,5.140],
      "number_observations": 3867,
      "number_observations_unique": 335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 36.560
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [7.260,5.930],
      "number_observations": 3222,
      "number_observations_unique": 278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 35.000
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [10.270,7.260],
      "number_observations": 2653,
      "number_observations_unique": 230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 49.700
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [71.61,10.270],
      "number_observations": 1290,
      "number_observations_unique": 118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 55.500
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    }
  ]

}
  

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


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