Data quality metrics extracted from 4rlk.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": "17a8f6b30447d4a53c00fb6532ad9fb9",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 142.748,
    "b": 59.683,
    "c": 44.884,
    "alpha": 90.00,
    "beta": 102.96,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.74,1.24],
    "number_observations_unique": 103023,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.01738
      },
      {
        "type": "I/SigI",
        "value": 27.03
      },
      {
        "type": "Completeness",
        "value": 99.09
      },
      {
        "type": "Redundancy",
        "value": 3.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.32,1.24],
      "number_observations_unique": 16226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.513
        },
        {
          "type": "I/SigI",
          "value": 2.21
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 2.76
        }
      ]
    },
    {
      "resolution_limits": [1.41,1.32],
      "number_observations_unique": 15651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 3.72
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 2.93
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.41],
      "number_observations_unique": 14650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 7.11
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.32
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.52],
      "number_observations_unique": 13433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.38
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.66],
      "number_observations_unique": 12185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 23.8
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.18
        }
      ]
    },
    {
      "resolution_limits": [2.15,1.86],
      "number_observations_unique": 10766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 44.98
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.41
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.15],
      "number_observations_unique": 9093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 68.01
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.42
        }
      ]
    },
    {
      "resolution_limits": [3.71,2.63],
      "number_observations_unique": 7045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 84.42
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 3.11
        }
      ]
    },
    {
      "resolution_limits": [43.74,3.71],
      "number_observations_unique": 3976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.009
        },
        {
          "type": "I/SigI",
          "value": 105.26
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.61
        }
      ]
    }
  ]

}
  

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


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