Data quality metrics extracted from 3pxu.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": "1938eeeed0ea6b5ee3ab41ea1bde3170",
  "space_group_name": "I 4 3 2",
  "unit_cell": {
    "a": 134.161,
    "b": 134.161,
    "c": 134.161,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.050],
    "number_observations_unique": 13128,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 44.5
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 23.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.1],
      "number_observations_unique": 1181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.519
        },
        {
          "type": "I/SigI",
          "value": 6.57
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 22.4
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.18],
      "number_observations_unique": 1197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.420
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 28.7
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.26],
      "number_observations_unique": 1219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 12.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.2
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.37],
      "number_observations_unique": 1209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 14.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.3
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.49],
      "number_observations_unique": 1225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 18.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.3
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.65],
      "number_observations_unique": 1209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 27.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.4
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.85],
      "number_observations_unique": 1237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 40.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.4
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.14],
      "number_observations_unique": 1236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 56.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.3
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.59],
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 61.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 28.9
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.520],
      "number_observations_unique": 1347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 90.7
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 27.2
        }
      ]
    }
  ]

}
  

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


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