Data quality metrics extracted from 2pxu.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": "4cac3439abfae56537cda587db07bff5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 132.73,
    "b": 78.18,
    "c": 32.50,
    "alpha": 90.00,
    "beta": 95.72,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.090,2.000],
    "number_observations_unique": 21332,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.127
      },
      {
        "type": "I/SigI",
        "value": 6.600
      },
      {
        "type": "Completeness",
        "value": 95.200
      },
      {
        "type": "Redundancy",
        "value": 7.380
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations": 14596,
      "number_observations_unique": 2016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 90.90
        },
        {
          "type": "Redundancy",
          "value": 7.24
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations": 15744,
      "number_observations_unique": 2108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.524
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 93.60
        },
        {
          "type": "Redundancy",
          "value": 7.47
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations": 15599,
      "number_observations_unique": 2079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 94.50
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations": 15785,
      "number_observations_unique": 2111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 94.30
        },
        {
          "type": "Redundancy",
          "value": 7.48
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations": 15849,
      "number_observations_unique": 2127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 95.20
        },
        {
          "type": "Redundancy",
          "value": 7.45
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations": 16122,
      "number_observations_unique": 2147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 95.60
        },
        {
          "type": "Redundancy",
          "value": 7.51
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations": 16034,
      "number_observations_unique": 2151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 96.50
        },
        {
          "type": "Redundancy",
          "value": 7.45
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations": 16027,
      "number_observations_unique": 2165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 7.39
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "number_observations": 16518,
      "number_observations_unique": 2203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 14.9
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [39.09,4.31],
      "number_observations": 16978,
      "number_observations_unique": 2225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 21.0
        },
        {
          "type": "Completeness",
          "value": 97.00
        },
        {
          "type": "Redundancy",
          "value": 7.03
        }
      ]
    }
  ]

}
  

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


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