Data quality metrics extracted from 4k8t.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": "3bacb3b3b4e04982b214dd5ad40845e7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.326,
    "b": 80.981,
    "c": 82.793,
    "alpha": 90.00,
    "beta": 98.25,
    "gamma": 90.00
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.700],
    "number_observations_unique": 71834,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 6.800
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 3.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.700],
      "number_observations_unique": 3184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "Completeness",
          "value": 86.200
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.730],
      "number_observations_unique": 3380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.525
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.760],
      "number_observations_unique": 3407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.790],
      "number_observations_unique": 3533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.830],
      "number_observations_unique": 3534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.870],
      "number_observations_unique": 3577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.910],
      "number_observations_unique": 3559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.960],
      "number_observations_unique": 3578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.020],
      "number_observations_unique": 3674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations_unique": 3649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.140],
      "number_observations_unique": 3642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.220],
      "number_observations_unique": 3638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.310],
      "number_observations_unique": 3677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.410],
      "number_observations_unique": 3667,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.540],
      "number_observations_unique": 3692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.700],
      "number_observations_unique": 3664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.910],
      "number_observations_unique": 3676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.200],
      "number_observations_unique": 3660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.660],
      "number_observations_unique": 3685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.610],
      "number_observations_unique": 3758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    }
  ]

}
  

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


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