Data quality metrics extracted from 6qt3.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": "d64834524e53898b8f18142a53035b8c",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 36.888,
    "b": 36.888,
    "c": 162.203,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.96860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.360,1.800],
    "number_observations_unique": 3891,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 92.100
      },
      {
        "type": "Redundancy",
        "value": 2.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.800],
      "number_observations_unique": 187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.821
        },
        {
          "type": "R(meas)",
          "value": 3.470
        },
        {
          "type": "R(pim)",
          "value": 1.981
        },
        {
          "type": "I/SigI",
          "value": 0.8
        },
        {
          "type": "Completeness",
          "value": 56.400
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.153
        }
      ]
    },
    {
      "resolution_limits": [31.340,7.840],
      "number_observations_unique": 63,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 1
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.9,1.85],
      "number_observations_unique": 217,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.92
        },
        {
          "type": "R(pim)",
          "value": 1.092
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 72.7
        },
        {
          "type": "Redundancy",
          "value": 2.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.312
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.9],
      "number_observations_unique": 265,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.582
        },
        {
          "type": "R(pim)",
          "value": 0.894
        },
        {
          "type": "Completeness",
          "value": 85.6
        },
        {
          "type": "Redundancy",
          "value": 2.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.392
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.96],
      "number_observations_unique": 281,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.232
        },
        {
          "type": "R(pim)",
          "value": 0.695
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 2.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.484
        }
      ]
    },
    {
      "resolution_limits": [2.10,2.02],
      "number_observations_unique": 280,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.085
        },
        {
          "type": "R(pim)",
          "value": 0.599
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 3
        },
        {
          "type": "CC(1/2)",
          "value": 0.574
        }
      ]
    }
  ]

}
  

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


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