Data quality metrics extracted from 4q6h.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": "4b1ca25ef8e6cf522225e7d37d146fb8",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 61.394,
    "b": 61.394,
    "c": 97.786,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.07810],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.123,1.90],
    "number_observations_unique": 9041,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 48.39
      },
      {
        "type": "Completeness",
        "value": 98.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.25,2.84],
      "number_observations_unique": 927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 63.74
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 41.0
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.54],
      "number_observations_unique": 1062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 43.07
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 41.5
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.32],
      "number_observations_unique": 1175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 27.88
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 41.7
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.15],
      "number_observations_unique": 1252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 22.61
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 41.9
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations_unique": 1261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 15.44
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 41.8
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.90],
      "number_observations_unique": 1430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.644
        },
        {
          "type": "I/SigI",
          "value": 9.08
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 41.4
        }
      ]
    }
  ]

}
  

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


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