Data quality metrics extracted from 5c78.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": "4fefabeac19c71b0508464ede1797301",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 96.60,
    "b": 114.42,
    "c": 145.59,
    "alpha": 68.44,
    "beta": 73.27,
    "gamma": 68.67
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.9],
    "number_observations": 1176105,
    "number_observations_unique": 206754,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "I/SigI",
        "value": 8.900
      },
      {
        "type": "Completeness",
        "value": 87.2
      },
      {
        "type": "Redundancy",
        "value": 12
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.97,2.90],
      "number_observations": 6954,
      "number_observations_unique": 1203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.202
        },
        {
          "type": "R(meas)",
          "value": 1.322
        },
        {
          "type": "I/SigI",
          "value": 1.340
        },
        {
          "type": "Completeness",
          "value": 23
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.890],
      "number_observations": 24150,
      "number_observations_unique": 4310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.188
        },
        {
          "type": "R(meas)",
          "value": 1.309
        },
        {
          "type": "I/SigI",
          "value": 1.310
        },
        {
          "type": "Completeness",
          "value": 23.000
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.970],
      "number_observations": 52467,
      "number_observations_unique": 8725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.568
        },
        {
          "type": "R(meas)",
          "value": 1.714
        },
        {
          "type": "I/SigI",
          "value": 1.060
        },
        {
          "type": "Completeness",
          "value": 48.400
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations": 71286,
      "number_observations_unique": 11781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.366
        },
        {
          "type": "R(meas)",
          "value": 1.492
        },
        {
          "type": "I/SigI",
          "value": 1.240
        },
        {
          "type": "Completeness",
          "value": 67.100
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.150],
      "number_observations": 84636,
      "number_observations_unique": 14204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.215
        },
        {
          "type": "R(meas)",
          "value": 1.329
        },
        {
          "type": "I/SigI",
          "value": 1.390
        },
        {
          "type": "Completeness",
          "value": 82.900
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.250],
      "number_observations": 93617,
      "number_observations_unique": 15933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.916
        },
        {
          "type": "R(meas)",
          "value": 1.004
        },
        {
          "type": "I/SigI",
          "value": 1.810
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.360],
      "number_observations": 92203,
      "number_observations_unique": 15883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.604
        },
        {
          "type": "R(meas)",
          "value": 0.663
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.490],
      "number_observations": 88997,
      "number_observations_unique": 15353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "I/SigI",
          "value": 3.870
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.630],
      "number_observations": 82217,
      "number_observations_unique": 14549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "I/SigI",
          "value": 5.340
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.790],
      "number_observations": 75166,
      "number_observations_unique": 13945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 7.020
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.980],
      "number_observations": 70737,
      "number_observations_unique": 13367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 9.160
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.200],
      "number_observations": 66922,
      "number_observations_unique": 12570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 12.000
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.450],
      "number_observations": 69085,
      "number_observations_unique": 11826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 15.140
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.760],
      "number_observations": 64005,
      "number_observations_unique": 11004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 16.550
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.630,5.140],
      "number_observations": 58499,
      "number_observations_unique": 10117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 16.710
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [6.290,5.630],
      "number_observations": 51672,
      "number_observations_unique": 9152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 17.520
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [7.270,6.290],
      "number_observations": 42770,
      "number_observations_unique": 7999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 19.360
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [8.900,7.270],
      "number_observations": 34946,
      "number_observations_unique": 6845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 22.560
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [12.590,8.900],
      "number_observations": 30108,
      "number_observations_unique": 5245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 26.340
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [30,12.590],
      "number_observations": 15668,
      "number_observations_unique": 2743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 26.720
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    }
  ]

}
  

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


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