Data quality metrics extracted from 4u1i.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": "0cec875f70c1697ed8cdcdaea9965c16",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.25,
    "b": 81.49,
    "c": 110.14,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.630,1.920],
    "number_observations": 264095,
    "number_observations_unique": 35895,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.231
      },
      {
        "type": "R(pim)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 11.800
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 7.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.920],
      "number_observations": 20022,
      "number_observations_unique": 2624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.454
        },
        {
          "type": "R(pim)",
          "value": 0.563
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.745
        }
      ]
    },
    {
      "resolution_limits": [45.630,8.590],
      "number_observations": 3189,
      "number_observations_unique": 473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 30.200
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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