Data quality metrics extracted from 5s1u.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": "67c2724d07eafa8dc90a3dc26aedd572",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.285,
    "b": 88.285,
    "c": 38.919,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91259],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.430,1.010],
    "number_observations": 736945,
    "number_observations_unique": 150329,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "R(meas)",
        "value": 0.098
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 95.700
      },
      {
        "type": "Redundancy",
        "value": 4.900
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.030,1.010],
      "number_observations": 6755,
      "number_observations_unique": 4710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.376
        },
        {
          "type": "R(meas)",
          "value": 1.869
        },
        {
          "type": "R(pim)",
          "value": 1.256
        },
        {
          "type": "I/SigI",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 60.700
        },
        {
          "type": "Redundancy",
          "value": 1.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.283
        }
      ]
    },
    {
      "resolution_limits": [62.430,5.530],
      "number_observations": 6904,
      "number_observations_unique": 1042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 18.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    }
  ]

}
  

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


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