Data quality metrics extracted from 3stf.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": "44a284ca01a31b30db1fae757c691a8b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 82.191,
    "b": 85.828,
    "c": 163.298,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.87,1.90],
    "number_observations_unique": 86379,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 93.7
      },
      {
        "type": "Redundancy",
        "value": 3.41
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.96,1.90],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 94.3
        },
        {
          "type": "Redundancy",
          "value": 3.25
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.96],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 97.5
        },
        {
          "type": "Redundancy",
          "value": 3.31
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.04],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 3.34
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.14],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 96.6
        },
        {
          "type": "Redundancy",
          "value": 3.35
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.25],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 95.8
        },
        {
          "type": "Redundancy",
          "value": 3.38
        }
      ]
    },
    {
      "resolution_limits": [2.57,2.39],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 94.8
        },
        {
          "type": "Redundancy",
          "value": 3.44
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.57],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 93.1
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [3.24,2.83],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 92.0
        },
        {
          "type": "Redundancy",
          "value": 3.54
        }
      ]
    },
    {
      "resolution_limits": [4.08,3.24],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 18.1
        },
        {
          "type": "Completeness",
          "value": 91.1
        },
        {
          "type": "Redundancy",
          "value": 3.58
        }
      ]
    },
    {
      "resolution_limits": [36.87,4.08],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 26.7
        },
        {
          "type": "Completeness",
          "value": 85.5
        },
        {
          "type": "Redundancy",
          "value": 3.46
        }
      ]
    }
  ]

}
  

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


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