Data quality metrics extracted from 5u1l.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": "b4ac73b44db939c90cf9d7846cc8dd6f",
  "space_group_name": "I 21 3",
  "unit_cell": {
    "a": 169.058,
    "b": 169.058,
    "c": 169.058,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10510],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.800,3.400],
    "number_observations": 110336,
    "number_observations_unique": 11207,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "R(meas)",
        "value": 0.105
      },
      {
        "type": "R(pim)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 16.900
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 9.800
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.670,3.400],
      "number_observations": 22741,
      "number_observations_unique": 2280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.392
        },
        {
          "type": "R(meas)",
          "value": 1.469
        },
        {
          "type": "R(pim)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.742
        }
      ]
    },
    {
      "resolution_limits": [48.800,9.000],
      "number_observations": 5740,
      "number_observations_unique": 644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 59.300
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 8.900
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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