Data quality metrics extracted from 3ka6.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": "9477f33b906b4fac39fd2586e902a230",
  "space_group_name": "F 4 3 2",
  "unit_cell": {
    "a": 183.708,
    "b": 183.708,
    "c": 183.708,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.11590],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.40],
    "number_observations_unique": 52583,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 28.800
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 12.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.48,1.40],
      "number_observations": 69123,
      "number_observations_unique": 7535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.880
        },
        {
          "type": "I/SigI",
          "value": 0.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.20
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.48],
      "number_observations": 96232,
      "number_observations_unique": 7151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.517
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.50
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.57],
      "number_observations": 91666,
      "number_observations_unique": 6707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.70
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.67],
      "number_observations": 86450,
      "number_observations_unique": 6280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.80
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.81],
      "number_observations": 79998,
      "number_observations_unique": 5826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.70
        }
      ]
    },
    {
      "resolution_limits": [2.21,1.98],
      "number_observations": 72224,
      "number_observations_unique": 5288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.70
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.21],
      "number_observations": 63011,
      "number_observations_unique": 4701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 13.40
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.56],
      "number_observations": 51232,
      "number_observations_unique": 4015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.80
        }
      ]
    },
    {
      "resolution_limits": [4.43,3.13],
      "number_observations": 40043,
      "number_observations_unique": 3179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.60
        }
      ]
    },
    {
      "resolution_limits": [50.0,4.43],
      "number_observations": 23986,
      "number_observations_unique": 1901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 18.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.60
        }
      ]
    }
  ]

}
  

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


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