Data quality metrics extracted from 3tw4.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": "a1865e08252561eade075c000e3e0773",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 82.51,
    "b": 82.51,
    "c": 210.91,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97627],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.42,3.350],
    "number_observations_unique": 11558,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 15.100
      },
      {
        "type": "Completeness",
        "value": 98.700
      },
      {
        "type": "Redundancy",
        "value": 3.01
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.550,3.350],
      "number_observations": 5443,
      "number_observations_unique": 1825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.660
        },
        {
          "type": "I/SigI",
          "value": 1.590
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.550],
      "number_observations": 5549,
      "number_observations_unique": 1774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "I/SigI",
          "value": 3.120
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.790],
      "number_observations": 4862,
      "number_observations_unique": 1634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 5.270
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.090],
      "number_observations": 4459,
      "number_observations_unique": 1485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 10.870
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.480],
      "number_observations": 4241,
      "number_observations_unique": 1370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 17.860
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [5.760,5.000],
      "number_observations": 3434,
      "number_observations_unique": 1185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 19.330
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [7.020,5.760],
      "number_observations": 3288,
      "number_observations_unique": 1038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 25.640
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [9.800,7.020],
      "number_observations": 2238,
      "number_observations_unique": 777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 46.690
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [42.42,9.800],
      "number_observations": 1332,
      "number_observations_unique": 470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 66.170
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    }
  ]

}
  

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


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