Data quality metrics extracted from 3cik.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": "3aa1f12f6705b2d3728e08250dae3853",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 185.736,
    "b": 73.604,
    "c": 122.914,
    "alpha": 90.00,
    "beta": 115.22,
    "gamma": 90.00
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.750],
    "number_observations_unique": 38796,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 7.800
      },
      {
        "type": "Completeness",
        "value": 98.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.75],
      "number_observations_unique": 3840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.85],
      "number_observations_unique": 3854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.416
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.96],
      "number_observations_unique": 3878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.10],
      "number_observations_unique": 3863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.26],
      "number_observations_unique": 3894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.46],
      "number_observations_unique": 3889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.73],
      "number_observations_unique": 3909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.11],
      "number_observations_unique": 3898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [5.92,4.70],
      "number_observations_unique": 3955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.92],
      "number_observations_unique": 3816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 94.30
        }
      ]
    }
  ]

}
  

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


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