Data quality metrics extracted from 7sqa.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": "2c96762c58a729732b02f73f3d886141",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 61.143,
    "b": 59.700,
    "c": 92.938,
    "alpha": 90.00,
    "beta": 105.99,
    "gamma": 90.00
  },
  "wavelengths": [0.95373],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.870,2.499],
    "number_observations_unique": 22167,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.141
      },
      {
        "type": "R(meas)",
        "value": 0.169
      },
      {
        "type": "R(pim)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.600,2.500],
      "number_observations": 8376,
      "number_observations_unique": 2494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.158
        },
        {
          "type": "R(meas)",
          "value": 1.373
        },
        {
          "type": "R(pim)",
          "value": 0.731
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.431
        }
      ]
    },
    {
      "resolution_limits": [43.870,9.010],
      "number_observations": 1656,
      "number_observations_unique": 500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 15.700
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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


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