Data quality metrics extracted from 5sa2.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": "8b57a1d489b341c6215e7dd71f2a720c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 80.05,
    "b": 108.70,
    "c": 112.09,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91263],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [78.030,1.780],
    "number_observations": 632270,
    "number_observations_unique": 94232,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "R(meas)",
        "value": 0.101
      },
      {
        "type": "R(pim)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.780],
      "number_observations": 47782,
      "number_observations_unique": 6873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.620
        },
        {
          "type": "R(meas)",
          "value": 2.830
        },
        {
          "type": "R(pim)",
          "value": 1.062
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.343
        }
      ]
    },
    {
      "resolution_limits": [78.030,7.960],
      "number_observations": 7702,
      "number_observations_unique": 1197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 41.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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