Data quality metrics extracted from 3tch.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": "f0bf796917be3e6d39af063753480d0a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 57.409,
    "b": 82.275,
    "c": 125.935,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.980],
    "number_observations_unique": 41615,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 14.380
      },
      {
        "type": "Completeness",
        "value": 98.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.100,1.980],
      "number_observations": 28282,
      "number_observations_unique": 6212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "I/SigI",
          "value": 4.230
        },
        {
          "type": "Completeness",
          "value": 92.600
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.100],
      "number_observations": 30401,
      "number_observations_unique": 6313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 6.670
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.250],
      "number_observations": 28665,
      "number_observations_unique": 5903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 9.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.420],
      "number_observations": 26419,
      "number_observations_unique": 5454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 12.630
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.650],
      "number_observations": 23643,
      "number_observations_unique": 4944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 16.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.420,2.970],
      "number_observations": 20676,
      "number_observations_unique": 4403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 21.760
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.420],
      "number_observations": 17119,
      "number_observations_unique": 3757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 25.940
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [5.880,4.180],
      "number_observations": 13186,
      "number_observations_unique": 2953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 28.040
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    }
  ]

}
  

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


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