Data quality metrics extracted from 3ttj.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": "689ae0b05a207460d443460dffc3e925",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 52.173,
    "b": 70.733,
    "c": 106.396,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.9000,2.10],
    "number_observations_unique": 23614,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 12.6
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 6.96
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.17,2.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "I/SigI",
          "value": 4.4
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.17],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "I/SigI",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.26],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 5.4
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.36],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "I/SigI",
          "value": 6.1
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.49],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.64],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "I/SigI",
          "value": 9.1
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.85],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 11.5
        }
      ]
    },
    {
      "resolution_limits": [3.58,3.13],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 16.3
        }
      ]
    },
    {
      "resolution_limits": [4.49,3.58],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 24.9
        }
      ]
    },
    {
      "resolution_limits": [16.09,4.49],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 34.6
        }
      ]
    }
  ]

}
  

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


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