Data quality metrics extracted from 4u1l.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": "e3f3e6b855f7e62a6c98faf960bab584",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.02,
    "b": 49.06,
    "c": 107.84,
    "alpha": 91.13,
    "beta": 93.53,
    "gamma": 95.70
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.800,2.060],
    "number_observations": 112351,
    "number_observations_unique": 56594,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.102
      },
      {
        "type": "R(pim)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 5.800
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 2.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.986
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.060],
      "number_observations": 8241,
      "number_observations_unique": 4139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "R(pim)",
          "value": 0.367
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.811
        }
      ]
    },
    {
      "resolution_limits": [53.800,9.210],
      "number_observations": 1298,
      "number_observations_unique": 623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 12.500
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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


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