Data quality metrics extracted from 3k8r.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": "7997befeb767bdf47c9f62e9ff1c64f8",
  "space_group_name": "I 4",
  "unit_cell": {
    "a": 111.970,
    "b": 111.970,
    "c": 45.514,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97932],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.855,2.75],
    "number_observations_unique": 7459,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 8.800
      },
      {
        "type": "Completeness",
        "value": 97.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.75],
      "number_observations": 2732,
      "number_observations_unique": 1391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.616
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 94.90
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.85],
      "number_observations": 2627,
      "number_observations_unique": 1353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.96],
      "number_observations": 2878,
      "number_observations_unique": 1481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.10],
      "number_observations": 2736,
      "number_observations_unique": 1393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.26],
      "number_observations": 2717,
      "number_observations_unique": 1396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.46],
      "number_observations": 2792,
      "number_observations_unique": 1424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 9.6
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [4.10,3.73],
      "number_observations": 2756,
      "number_observations_unique": 1407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [4.69,4.10],
      "number_observations": 2761,
      "number_observations_unique": 1410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [5.88,4.69],
      "number_observations": 2726,
      "number_observations_unique": 1393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 16.0
        },
        {
          "type": "Completeness",
          "value": 97.90
        }
      ]
    },
    {
      "resolution_limits": [28.855,5.88],
      "number_observations": 2836,
      "number_observations_unique": 1442,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 19.2
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    }
  ]

}
  

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


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