Data quality metrics extracted from 6tsa.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": "de7a54546ce4705cbc792cfa7c458aab",
  "space_group_name": "I 4 3 2",
  "unit_cell": {
    "a": 152.69,
    "b": 152.69,
    "c": 152.69,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07227,1.73769,1.74502],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.28,2.18],
    "number_observations_unique": 16176,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.122
      },
      {
        "type": "R(meas)",
        "value": 0.128
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 13.6
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 21.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.30,2.18],
      "number_observations_unique": 2300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.573
        },
        {
          "type": "R(meas)",
          "value": 1.641
        },
        {
          "type": "R(pim)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [2.79,2.65],
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.520
        },
        {
          "type": "R(meas)",
          "value": 1.611
        },
        {
          "type": "R(pim)",
          "value": 0.402
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 15.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.794
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.06],
      "number_observations_unique": 864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.500
        },
        {
          "type": "R(meas)",
          "value": 1.565
        },
        {
          "type": "R(pim)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 19.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.837
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 48.280 3.230 2.790
High resolution limit [Å] 2.180 3.060 2.650
R(merge) 0.1220 1.5000 1.5200
R(meas) 0.1280 1.5650 1.6110
R(pim) 0.0280 0.3540 0.4020
CC(1/2) 0.999 0.837 0.794
Completeness [%] 100.0 100.0 100.0
Multiplicity 21.3 19.5 15.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
3.230-3.060 1.5000 1.5650 0.3540 0.837 100.0 19.5
2.790-2.650 1.5200 1.6110 0.4020 0.794 100.0 15.7
2.300-2.180 1.5730 1.6410 0.3470 0.839 100.0 22.1