Data quality metrics extracted from 5dqq.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": "0441bf4f3562b7e20f8f2c584e1519c0",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 88.18,
    "b": 154.81,
    "c": 219.77,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000,1.00600,1.25465,1.38540,1.75000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [109.885,2.700],
    "number_observations": 287001,
    "number_observations_unique": 21275,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.156
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 10.420
      },
      {
        "type": "Completeness",
        "value": 93.9
      },
      {
        "type": "Redundancy",
        "value": 7.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.000,2.700],
      "number_observations": 67146,
      "number_observations_unique": 9056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.732
        },
        {
          "type": "R(meas)",
          "value": 7.328
        },
        {
          "type": "I/SigI",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 81.400
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "number_observations": 82314,
      "number_observations_unique": 11022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.229
        },
        {
          "type": "R(meas)",
          "value": 1.320
        },
        {
          "type": "I/SigI",
          "value": 1.680
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 46216,
      "number_observations_unique": 6225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.405
        },
        {
          "type": "I/SigI",
          "value": 5.940
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.000],
      "number_observations": 27580,
      "number_observations_unique": 3760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 12.620
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.500],
      "number_observations": 17586,
      "number_observations_unique": 2423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 20.280
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 19862,
      "number_observations_unique": 2785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 23.670
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [7.000,6.000],
      "number_observations": 9886,
      "number_observations_unique": 1438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 30.390
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [8.000,7.000],
      "number_observations": 5773,
      "number_observations_unique": 817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 45.760
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [9.000,8.000],
      "number_observations": 3466,
      "number_observations_unique": 502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 60.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,9.000],
      "number_observations": 2190,
      "number_observations_unique": 320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 69.130
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [15.000,10.000],
      "number_observations": 4051,
      "number_observations_unique": 620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 69.160
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [20.000,15.000],
      "number_observations": 880,
      "number_observations_unique": 146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 68.410
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [20.944,20.000],
      "number_observations": 51,
      "number_observations_unique": 9,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 66.290
        },
        {
          "type": "Completeness",
          "value": 7.000
        }
      ]
    }
  ]

}
  

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


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