Data quality metrics extracted from 3tdq.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": "4e3a5006f74480ba0536d2c4c853b14a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.156,
    "b": 53.582,
    "c": 76.667,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97901,0.91162,0.97876],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.556,2.10],
    "number_observations_unique": 12753,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 10.940
      },
      {
        "type": "Completeness",
        "value": 97.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.170,2.100],
      "number_observations": 3708,
      "number_observations_unique": 1968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 86.700
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.170],
      "number_observations": 4710,
      "number_observations_unique": 2447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.260],
      "number_observations": 4491,
      "number_observations_unique": 2346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.360],
      "number_observations": 4772,
      "number_observations_unique": 2480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.490],
      "number_observations": 4441,
      "number_observations_unique": 2299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.640],
      "number_observations": 4747,
      "number_observations_unique": 2458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 7.2
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.850],
      "number_observations": 4503,
      "number_observations_unique": 2332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.130],
      "number_observations": 4624,
      "number_observations_unique": 2392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 17.3
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [4.510,3.590],
      "number_observations": 4526,
      "number_observations_unique": 2329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 25.5
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [25.556,4.510],
      "number_observations": 4565,
      "number_observations_unique": 2329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 28.4
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    }
  ]

}
  

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


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