Data quality metrics extracted from 5sns.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": "89e73052141cdc8549531c53a250d0ab",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 136.848,
    "b": 65.050,
    "c": 84.029,
    "alpha": 90.00,
    "beta": 92.74,
    "gamma": 90.00
  },
  "wavelengths": [0.91587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [83.970,2.160],
    "number_observations": 130557,
    "number_observations_unique": 39681,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.178
      },
      {
        "type": "R(meas)",
        "value": 0.213
      },
      {
        "type": "R(pim)",
        "value": 0.116
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 3.300
      },
      {
        "type": "CC(1/2)",
        "value": 0.984
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 9773,
      "number_observations_unique": 2923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.076
        },
        {
          "type": "R(meas)",
          "value": 1.284
        },
        {
          "type": "R(pim)",
          "value": 0.694
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.504
        }
      ]
    },
    {
      "resolution_limits": [83.970,9.660],
      "number_observations": 1616,
      "number_observations_unique": 482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 12.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell
Low resolution limit [Å] 83.970 83.970
High resolution limit [Å] 2.160 9.660
R(merge) 0.1780 0.0550
R(meas) 0.2130 0.0650
R(pim) 0.1160 0.0350
CC(1/2) 0.984 0.995
Completeness [%] 99.8 99.9
Multiplicity 3.3 3.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
83.970-9.660 0.0550 0.0650 0.0350 0.995 99.9 3.4
2.220-2.160 1.0760 1.2840 0.6940 0.504 99.8 3.3