Data quality metrics extracted from 4ts3.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": "8bb5243e7ebd3b1a428473dc6bf367e3",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 61.921,
    "b": 123.373,
    "c": 189.051,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54128],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.62,2.30],
    "number_observations": 241622,
    "number_observations_unique": 64926,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "R(meas)",
        "value": 0.13
      },
      {
        "type": "I/SigI",
        "value": 8.6633
      },
      {
        "type": "Completeness",
        "value": 99.69
      },
      {
        "type": "Redundancy",
        "value": 3.72
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.42,2.30],
      "number_observations": 21277,
      "number_observations_unique": 9255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.28
        },
        {
          "type": "Completeness",
          "value": 99.01
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [2.57,2.42],
      "number_observations": 21770,
      "number_observations_unique": 8931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.25
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 2.44
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.57],
      "number_observations": 23769,
      "number_observations_unique": 8334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.21
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 2.85
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.75],
      "number_observations": 27439,
      "number_observations_unique": 7860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.19
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.49
        }
      ]
    },
    {
      "resolution_limits": [3.25,2.97],
      "number_observations": 28052,
      "number_observations_unique": 7241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.14
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.87
        }
      ]
    },
    {
      "resolution_limits": [3.64,3.25],
      "number_observations": 28405,
      "number_observations_unique": 6575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "Completeness",
          "value": 99.99
        },
        {
          "type": "Redundancy",
          "value": 4.32
        }
      ]
    },
    {
      "resolution_limits": [4.20,3.64],
      "number_observations": 31164,
      "number_observations_unique": 5790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.09
        },
        {
          "type": "Completeness",
          "value": 99.93
        },
        {
          "type": "Redundancy",
          "value": 5.38
        }
      ]
    },
    {
      "resolution_limits": [5.14,4.20],
      "number_observations": 27667,
      "number_observations_unique": 4975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "Completeness",
          "value": 99.74
        },
        {
          "type": "Redundancy",
          "value": 5.56
        }
      ]
    },
    {
      "resolution_limits": [7.27,5.14],
      "number_observations": 21151,
      "number_observations_unique": 3852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "Completeness",
          "value": 99.28
        },
        {
          "type": "Redundancy",
          "value": 5.49
        }
      ]
    },
    {
      "resolution_limits": [28.62,7.27],
      "number_observations": 10928,
      "number_observations_unique": 2171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "Completeness",
          "value": 96.84
        },
        {
          "type": "Redundancy",
          "value": 5.03
        }
      ]
    }
  ]

}
  

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


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