Data quality metrics extracted from 3qdf.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": "38f17572e7e0a632ba10e88c9d7858ac",
  "space_group_name": "I 21 21 21",
  "unit_cell": {
    "a": 47.70,
    "b": 104.93,
    "c": 136.97,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.050],
    "number_observations_unique": 21732,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 14.420
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 4.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.100,2.050],
      "number_observations": 4144,
      "number_observations_unique": 1597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 5053,
      "number_observations_unique": 1564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 5028,
      "number_observations_unique": 1482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.220],
      "number_observations": 4740,
      "number_observations_unique": 1405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.290],
      "number_observations": 5585,
      "number_observations_unique": 1426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.370],
      "number_observations": 5902,
      "number_observations_unique": 1382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.450],
      "number_observations": 6523,
      "number_observations_unique": 1362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations": 6197,
      "number_observations_unique": 1286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.650],
      "number_observations": 5859,
      "number_observations_unique": 1235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.760],
      "number_observations": 5796,
      "number_observations_unique": 1202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.900],
      "number_observations": 5428,
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.060],
      "number_observations": 5228,
      "number_observations_unique": 1076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 15.4
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.240],
      "number_observations": 4871,
      "number_observations_unique": 1028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 21.4
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.470],
      "number_observations": 4399,
      "number_observations_unique": 950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 30.4
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.740],
      "number_observations": 3840,
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 34.5
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.580,4.100],
      "number_observations": 3861,
      "number_observations_unique": 804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 43.9
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.580],
      "number_observations": 3467,
      "number_observations_unique": 725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 43.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.290],
      "number_observations": 2821,
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 32.6
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [9.170,6.480],
      "number_observations": 2253,
      "number_observations_unique": 493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 41.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,9.170],
      "number_observations": 1062,
      "number_observations_unique": 256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 53.4
        },
        {
          "type": "Completeness",
          "value": 86.200
        }
      ]
    }
  ]

}
  

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


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