Data quality metrics extracted from 4ppx.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": "15d1a30fb8277b934c2f442a48cc3fa2",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.276,
    "b": 79.102,
    "c": 54.742,
    "alpha": 90.0,
    "beta": 105.4,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [14.0,2.080],
    "number_observations_unique": 25842,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 16.5
      },
      {
        "type": "Completeness",
        "value": 96.4
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.150,2.080],
      "number_observations_unique": 2134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "Completeness",
          "value": 80.7
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.150],
      "number_observations_unique": 2517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 94.2
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.240],
      "number_observations_unique": 2598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 3.3
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.340],
      "number_observations_unique": 2606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 97.6
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.460],
      "number_observations_unique": 2619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.620],
      "number_observations_unique": 2623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.820],
      "number_observations_unique": 2670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.100],
      "number_observations_unique": 2655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [4.440,3.540],
      "number_observations_unique": 2685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.440],
      "number_observations_unique": 2735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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