Data quality metrics extracted from 3ckr.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": "e96a71fd1f831046bc7edd580fc7dace",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 224.457,
    "b": 108.126,
    "c": 61.135,
    "alpha": 90.00,
    "beta": 100.87,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,2.700],
    "number_observations_unique": 35675,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.148
      },
      {
        "type": "I/SigI",
        "value": 4.200
      },
      {
        "type": "Completeness",
        "value": 91.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.80,2.70],
      "number_observations_unique": 2585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "Completeness",
          "value": 66.30
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.80],
      "number_observations_unique": 2845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 73.50
        }
      ]
    },
    {
      "resolution_limits": [3.04,2.91],
      "number_observations_unique": 3272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 84.60
        }
      ]
    },
    {
      "resolution_limits": [3.20,3.04],
      "number_observations_unique": 3625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "Completeness",
          "value": 93.10
        }
      ]
    },
    {
      "resolution_limits": [3.40,3.20],
      "number_observations_unique": 3816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.40],
      "number_observations_unique": 3884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [4.03,3.66],
      "number_observations_unique": 3891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.60,4.03],
      "number_observations_unique": 3907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [5.77,4.60],
      "number_observations_unique": 3885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [20.00,5.77],
      "number_observations_unique": 3965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    }
  ]

}
  

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


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