Data quality metrics extracted from 3ts4.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": "c26331c6a34dca2007432bb329f90573",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 70.09,
    "b": 63.65,
    "c": 37.37,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99190],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33,1.59],
    "number_observations_unique": 23208,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 16.2
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 7.67
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.68,1.59],
      "number_observations_unique": 3687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.632
        },
        {
          "type": "I/SigI",
          "value": 2.89
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 7.58
        }
      ]
    },
    {
      "resolution_limits": [33,4.72],
      "number_observations_unique": 993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 40.16
        },
        {
          "type": "Completeness",
          "value": 94.7
        },
        {
          "type": "Redundancy",
          "value": 6.86
        }
      ]
    },
    {
      "resolution_limits": [4.72,3.35],
      "number_observations_unique": 1651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 40.16
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 7.31
        }
      ]
    },
    {
      "resolution_limits": [3.35,2.74],
      "number_observations_unique": 2071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 32.34
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.52
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.38],
      "number_observations_unique": 2435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 24.41
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.75
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.13],
      "number_observations_unique": 2740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 18.68
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.79
        }
      ]
    },
    {
      "resolution_limits": [2.13,1.94],
      "number_observations_unique": 2997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 13.40
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.86
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.80],
      "number_observations_unique": 3246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 8.13
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.84
        }
      ]
    },
    {
      "resolution_limits": [1.80,1.68],
      "number_observations_unique": 3489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "I/SigI",
          "value": 4.87
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 7.78
        }
      ]
    }
  ]

}
  

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


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