Data quality metrics extracted from 6shm.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": "3dc57243a333eaffaea3c61d7c0401c3",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 37.15,
    "b": 85.31,
    "c": 95.03,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [63.48,1.900],
    "number_observations_unique": 24400,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 5.441
      },
      {
        "type": "R(meas)",
        "value": 0.5969
      },
      {
        "type": "R(pim)",
        "value": 2.333
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 9.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.279
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.940,1.900],
      "number_observations": 10694,
      "number_observations_unique": 1522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.13602
        },
        {
          "type": "R(meas)",
          "value": 15.103
        },
        {
          "type": "R(pim)",
          "value": 6.236
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.241
        }
      ]
    },
    {
      "resolution_limits": [47.510,9.110],
      "number_observations": 2826,
      "number_observations_unique": 280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 22.400
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    }
  ]

}
  

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


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