Data quality metrics extracted from 3qkd.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": "baeb687824b8cfc104e0d0b2c95dff92",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 65.598,
    "b": 74.484,
    "c": 87.828,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.02],
    "number_observations_unique": 27934,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 22.9
      },
      {
        "type": "Completeness",
        "value": 96.45
      },
      {
        "type": "Redundancy",
        "value": 6.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.09,2.02],
      "number_observations_unique": 2525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "I/SigI",
          "value": 3.15
        },
        {
          "type": "Completeness",
          "value": 55.8
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.09],
      "number_observations_unique": 2702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 4.41
        },
        {
          "type": "Completeness",
          "value": 94.7
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.18],
      "number_observations_unique": 2713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 6.05
        },
        {
          "type": "Completeness",
          "value": 95.9
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.27],
      "number_observations_unique": 2757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 96.2
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.39],
      "number_observations_unique": 2777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 9.65
        },
        {
          "type": "Completeness",
          "value": 96.4
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.54],
      "number_observations_unique": 2793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 13.21
        },
        {
          "type": "Completeness",
          "value": 96.9
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.74],
      "number_observations_unique": 2836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 19.54
        },
        {
          "type": "Completeness",
          "value": 98.1
        }
      ]
    },
    {
      "resolution_limits": [3.45,3.02],
      "number_observations_unique": 2844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 27.30
        },
        {
          "type": "Completeness",
          "value": 98.2
        }
      ]
    },
    {
      "resolution_limits": [4.35,3.45],
      "number_observations_unique": 2919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 37.53
        },
        {
          "type": "Completeness",
          "value": 98.9
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.35],
      "number_observations_unique": 3068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 45.15
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    }
  ]

}
  

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


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