Data quality metrics extracted from 4kk3.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": "307337edadc75b5395cf9a0b2ee41631",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 85.131,
    "b": 40.749,
    "c": 41.056,
    "alpha": 90.00,
    "beta": 92.26,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.962,1.700],
    "number_observations_unique": 15093,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 11.8
      },
      {
        "type": "Completeness",
        "value": 96.9
      },
      {
        "type": "Redundancy",
        "value": 5.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.790,1.700],
      "number_observations": 12266,
      "number_observations_unique": 2146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 95.2
        },
        {
          "type": "Redundancy",
          "value": 5.7
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.790],
      "number_observations": 12773,
      "number_observations_unique": 2092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.900],
      "number_observations": 10737,
      "number_observations_unique": 1935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 96.0
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.030],
      "number_observations": 11423,
      "number_observations_unique": 1835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.190],
      "number_observations": 9539,
      "number_observations_unique": 1696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 5.6
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.400],
      "number_observations": 9048,
      "number_observations_unique": 1517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 8.900
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.690],
      "number_observations": 7686,
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 10.200
        },
        {
          "type": "Completeness",
          "value": 97.7
        },
        {
          "type": "Redundancy",
          "value": 5.7
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.100],
      "number_observations": 6675,
      "number_observations_unique": 1150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 11.100
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [5.380,3.800],
      "number_observations": 4379,
      "number_observations_unique": 869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 13.000
        },
        {
          "type": "Completeness",
          "value": 94.3
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [28.962,5.380],
      "number_observations": 2783,
      "number_observations_unique": 502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    }
  ]

}
  

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


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