Data quality metrics extracted from 3gpu.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": "ea4b29eb84d811ef5ad9d7c43dfefc96",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 45.218,
    "b": 93.294,
    "c": 104.972,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.620],
    "number_observations_unique": 56204,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 25.882
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 5.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.68,1.62],
      "number_observations_unique": 5618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [1.75,1.68],
      "number_observations_unique": 5633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.75],
      "number_observations_unique": 5650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [1.92,1.82],
      "number_observations_unique": 5617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.04,1.92],
      "number_observations_unique": 5659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 5.40
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.04],
      "number_observations_unique": 5639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 5.30
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.20],
      "number_observations_unique": 5649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.42],
      "number_observations_unique": 5596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 97.50
        },
        {
          "type": "Redundancy",
          "value": 5.40
        }
      ]
    },
    {
      "resolution_limits": [3.49,2.77],
      "number_observations_unique": 5616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 96.30
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.49],
      "number_observations_unique": 5527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 91.00
        },
        {
          "type": "Redundancy",
          "value": 5.40
        }
      ]
    }
  ]

}
  

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


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