Data quality metrics extracted from 3iuu.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": "52a8533f2f8233c06eff1126ea510348",
  "space_group_name": "P 62 2 2",
  "unit_cell": {
    "a": 82.22,
    "b": 82.22,
    "c": 310.73,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97883,0.91837],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.829,2.13],
    "number_observations_unique": 36013,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.165
      },
      {
        "type": "I/SigI",
        "value": 12.480
      },
      {
        "type": "Completeness",
        "value": 100.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.21,2.13],
      "number_observations": 38973,
      "number_observations_unique": 3659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.21],
      "number_observations": 34192,
      "number_observations_unique": 3206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.29],
      "number_observations": 39848,
      "number_observations_unique": 3694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.40],
      "number_observations": 36035,
      "number_observations_unique": 3349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.52],
      "number_observations": 38979,
      "number_observations_unique": 3635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.68],
      "number_observations": 38794,
      "number_observations_unique": 3623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.18,2.89],
      "number_observations": 38314,
      "number_observations_unique": 3598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 12.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.64,3.18],
      "number_observations": 38400,
      "number_observations_unique": 3631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 20.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.57,3.64],
      "number_observations": 38224,
      "number_observations_unique": 3685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 28.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [46.829,4.57],
      "number_observations": 38762,
      "number_observations_unique": 4025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 32.2
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    }
  ]

}
  

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


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