Data quality metrics extracted from 1xpk.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": "6a85d5e4594c94f41b8f6fefb63a311b",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 64.271,
    "b": 84.612,
    "c": 94.633,
    "alpha": 84.25,
    "beta": 72.52,
    "gamma": 70.44
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.00,2.00],
    "number_observations_unique": 94526,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 27.0
      },
      {
        "type": "Completeness",
        "value": 78.8
      },
      {
        "type": "Redundancy",
        "value": 1.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations_unique": 3865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 32.2
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations_unique": 5377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 45.0
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations_unique": 7789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 65.0
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations_unique": 10477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 87.0
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations_unique": 10892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 91.3
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations_unique": 11231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 93.3
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations_unique": 11240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 93.8
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations_unique": 11087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 92.4
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "number_observations_unique": 11287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 94.0
        }
      ]
    },
    {
      "resolution_limits": [35.00,4.31],
      "number_observations_unique": 11281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 94.0
        }
      ]
    }
  ]

}
  

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


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