Data quality metrics extracted from 3u21.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": "1fc000d92cd3b728e7dba79def4ba393",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 60.942,
    "b": 60.942,
    "c": 130.839,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97936,0.97915],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.466,2.18],
    "number_observations_unique": 13560,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 20.780
      },
      {
        "type": "Completeness",
        "value": 99.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.180],
      "number_observations": 9710,
      "number_observations_unique": 1360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.796
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.260],
      "number_observations": 9264,
      "number_observations_unique": 1298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.624
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.350],
      "number_observations": 8939,
      "number_observations_unique": 1247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.506
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.450],
      "number_observations": 9488,
      "number_observations_unique": 1332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.580],
      "number_observations": 10006,
      "number_observations_unique": 1409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.750],
      "number_observations": 9368,
      "number_observations_unique": 1322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.960],
      "number_observations": 9300,
      "number_observations_unique": 1316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 18.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.250],
      "number_observations": 9515,
      "number_observations_unique": 1369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 35.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.680,3.720],
      "number_observations": 9606,
      "number_observations_unique": 1407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 53.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [35.466,4.680],
      "number_observations": 9421,
      "number_observations_unique": 1500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 58.9
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    }
  ]

}
  

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


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