Data quality metrics extracted from 3f3u.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": "373d18b7db5e9402d1b2f4d0d90a9e2c",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.09,
    "b": 63.53,
    "c": 73.99,
    "alpha": 78.94,
    "beta": 89.37,
    "gamma": 90.06
  },
  "wavelengths": [0.98089],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,2.500],
    "number_observations_unique": 25330,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 13.15
      },
      {
        "type": "Completeness",
        "value": 97.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.60,2.50],
      "number_observations": 8697,
      "number_observations_unique": 2566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 88.70
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.60],
      "number_observations": 18175,
      "number_observations_unique": 4714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.81],
      "number_observations": 20183,
      "number_observations_unique": 5080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [3.62,3.14],
      "number_observations": 17770,
      "number_observations_unique": 4489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 13.6
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [4.42,3.62],
      "number_observations": 15038,
      "number_observations_unique": 3813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 21.8
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [6.20,4.42],
      "number_observations": 11700,
      "number_observations_unique": 2978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 24.6
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [8.00,6.20],
      "number_observations": 3520,
      "number_observations_unique": 902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 23.5
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [12.00,8.00],
      "number_observations": 2144,
      "number_observations_unique": 557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 29.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [16.00,12.00],
      "number_observations": 529,
      "number_observations_unique": 138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 30.0
        },
        {
          "type": "Completeness",
          "value": 97.90
        }
      ]
    },
    {
      "resolution_limits": [40.0,16.00],
      "number_observations": 357,
      "number_observations_unique": 93,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 31.3
        },
        {
          "type": "Completeness",
          "value": 93.90
        }
      ]
    }
  ]

}
  

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


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