Data quality metrics extracted from 4xta.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": "491e165a62d577b4bf2c2f07099b21eb",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 92.40,
    "b": 62.12,
    "c": 117.18,
    "alpha": 90.00,
    "beta": 101.02,
    "gamma": 90.00
  },
  "wavelengths": [1.45860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.240,2.500],
    "number_observations": 65322,
    "number_observations_unique": 21967,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "R(meas)",
        "value": 0.069
      },
      {
        "type": "R(pim)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 11.000
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.640,2.500],
      "number_observations": 9280,
      "number_observations_unique": 3111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [45.240,7.910],
      "number_observations": 1801,
      "number_observations_unique": 652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 26.300
        },
        {
          "type": "Completeness",
          "value": 86.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    }
  ]

}
  

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


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