Data quality metrics extracted from 4k4t.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": "8c3d511f75aa43aa965d77c30b8793ef",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 59.401,
    "b": 59.248,
    "c": 97.455,
    "alpha": 78.11,
    "beta": 78.09,
    "gamma": 78.85
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.960,2.750],
    "number_observations_unique": 31399,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 6.800
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 1.910
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.750],
      "number_observations": 6050,
      "number_observations_unique": 3149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.850],
      "number_observations": 6062,
      "number_observations_unique": 3156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.960],
      "number_observations": 6037,
      "number_observations_unique": 3131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.100],
      "number_observations": 6027,
      "number_observations_unique": 3126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.260],
      "number_observations": 6029,
      "number_observations_unique": 3140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.460],
      "number_observations": 6045,
      "number_observations_unique": 3147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.730],
      "number_observations": 6023,
      "number_observations_unique": 3135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 7.600
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.110],
      "number_observations": 6066,
      "number_observations_unique": 3150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 10.300
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [5.920,4.700],
      "number_observations": 6085,
      "number_observations_unique": 3131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 14.900
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 1.910
        }
      ]
    },
    {
      "resolution_limits": [46.960,5.920],
      "number_observations": 6084,
      "number_observations_unique": 3134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 14.900
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 1.920
        }
      ]
    }
  ]

}
  

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


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