Data quality metrics extracted from 4k5q.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": "419fc080473bcf6c47c65344d700131e",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 45.767,
    "b": 145.966,
    "c": 86.400,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.450],
    "number_observations_unique": 47645,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 16.500
      },
      {
        "type": "Completeness",
        "value": 91.300
      },
      {
        "type": "Redundancy",
        "value": 14.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.500,1.450],
      "number_observations_unique": 968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "Completeness",
          "value": 18.800
        },
        {
          "type": "Redundancy",
          "value": 11.700
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.500],
      "number_observations_unique": 5162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.560],
      "number_observations_unique": 5175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.630],
      "number_observations_unique": 5131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.720],
      "number_observations_unique": 5187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.830],
      "number_observations_unique": 5187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.170,1.970],
      "number_observations_unique": 5186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.170],
      "number_observations_unique": 5244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.480],
      "number_observations_unique": 5250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 14.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.120],
      "number_observations_unique": 5155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 12.900
        }
      ]
    }
  ]

}
  

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


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