Data quality metrics extracted from 5s1k.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": "5924d27189886eeb09d5d0cdd8cb8da1",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.239,
    "b": 88.239,
    "c": 39.069,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91259],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.230,1.060],
    "number_observations": 716613,
    "number_observations_unique": 131863,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "R(meas)",
        "value": 0.101
      },
      {
        "type": "R(pim)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 5.700
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 5.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.080,1.060],
      "number_observations": 15989,
      "number_observations_unique": 5762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.295
        },
        {
          "type": "R(meas)",
          "value": 2.804
        },
        {
          "type": "R(pim)",
          "value": 1.576
        },
        {
          "type": "I/SigI",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 83.600
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.305
        }
      ]
    },
    {
      "resolution_limits": [88.230,5.710],
      "number_observations": 6468,
      "number_observations_unique": 950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 20.600
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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


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