Data quality metrics extracted from 5qit.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": "506f6dcf04bd40cfa86d5a7e43d96fbc",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.289,
    "b": 58.436,
    "c": 49.713,
    "alpha": 90.00,
    "beta": 115.87,
    "gamma": 90.00
  },
  "wavelengths": [0.92819],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.220,1.460],
    "number_observations": 142395,
    "number_observations_unique": 41348,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 10.200
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 3.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.500,1.460],
      "number_observations": 9421,
      "number_observations_unique": 2978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.677
        },
        {
          "type": "R(meas)",
          "value": 0.818
        },
        {
          "type": "R(pim)",
          "value": 0.452
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.650
        }
      ]
    },
    {
      "resolution_limits": [29.220,6.530],
      "number_observations": 1701,
      "number_observations_unique": 496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 37.700
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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