Data quality metrics extracted from 5dfn.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": "fa04f147f5691e337c3589058395cec7",
  "space_group_name": "F 2 2 2",
  "unit_cell": {
    "a": 88.03,
    "b": 124.62,
    "c": 173.77,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [86.89,2.380],
    "number_observations": 101012,
    "number_observations_unique": 18884,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 14.070
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 5.35
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.380],
      "number_observations": 5429,
      "number_observations_unique": 1107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.728
        },
        {
          "type": "R(meas)",
          "value": 0.814
        },
        {
          "type": "I/SigI",
          "value": 2.540
        },
        {
          "type": "Completeness",
          "value": 78.600
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.440],
      "number_observations": 7312,
      "number_observations_unique": 1368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "R(meas)",
          "value": 0.596
        },
        {
          "type": "I/SigI",
          "value": 3.590
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.510],
      "number_observations": 6602,
      "number_observations_unique": 1313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.470
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "I/SigI",
          "value": 3.960
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.580],
      "number_observations": 7436,
      "number_observations_unique": 1305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 5.580
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.660],
      "number_observations": 7091,
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 6.310
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.750],
      "number_observations": 6765,
      "number_observations_unique": 1207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 7.630
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.850],
      "number_observations": 6553,
      "number_observations_unique": 1187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 8.600
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.950],
      "number_observations": 6047,
      "number_observations_unique": 1136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 10.410
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.080],
      "number_observations": 5464,
      "number_observations_unique": 1070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 12.220
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.210],
      "number_observations": 5908,
      "number_observations_unique": 1045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 15.580
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.370],
      "number_observations": 5562,
      "number_observations_unique": 989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 19.710
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.770,3.550],
      "number_observations": 5031,
      "number_observations_unique": 938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 20.940
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.770],
      "number_observations": 4545,
      "number_observations_unique": 880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 24.450
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.350,4.030],
      "number_observations": 4179,
      "number_observations_unique": 807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 26.730
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.350],
      "number_observations": 4250,
      "number_observations_unique": 781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 28.860
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.330,4.760],
      "number_observations": 3780,
      "number_observations_unique": 693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 29.670
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.150,5.330],
      "number_observations": 2971,
      "number_observations_unique": 610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 25.050
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [7.530,6.150],
      "number_observations": 2892,
      "number_observations_unique": 536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 28.300
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [10.650,7.530],
      "number_observations": 2104,
      "number_observations_unique": 416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 32.060
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [86.89,10.650],
      "number_observations": 1091,
      "number_observations_unique": 239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 32.720
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    }
  ]

}
  

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


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