Data quality metrics extracted from 6ccn.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": "64e523de1ca2b971ed9197ff2d593075",
  "space_group_name": "I 2 3",
  "unit_cell": {
    "a": 135.06,
    "b": 135.06,
    "c": 135.06,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.710,1.870],
    "number_observations": 355493,
    "number_observations_unique": 28841,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(meas)",
        "value": 0.082
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 19.500
      },
      {
        "type": "Completeness",
        "value": 85.400
      },
      {
        "type": "Redundancy",
        "value": 12.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.870],
      "number_observations_unique": 2052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.204
        },
        {
          "type": "R(meas)",
          "value": 1.269
        },
        {
          "type": "R(pim)",
          "value": 0.387
        },
        {
          "type": "Completeness",
          "value": 42.200
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.705
        }
      ]
    },
    {
      "resolution_limits": [42.710,5.920],
      "number_observations_unique": 1137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell
Low resolution limit [Å] 42.710 42.710
High resolution limit [Å] 1.870 5.920
R(merge) 0.0780 0.0300
R(meas) 0.0820 0.0310
R(pim) 0.0230 0.0090
CC(1/2) 0.999 1.000
Completeness [%] 85.4 99.7
Multiplicity 12.3 12.3


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
42.710-5.920 0.0300 0.0310 0.0090 1.000 99.7 12.3
1.970-1.870 1.2040 1.2690 0.3870 0.705 42.2 9.5