Data quality metrics extracted from 3dws.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": "f7f6b2f8d198e77c284f1420f09cf469",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 53.075,
    "b": 53.625,
    "c": 65.599,
    "alpha": 86.22,
    "beta": 77.37,
    "gamma": 61.08
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.500],
    "number_observations_unique": 18468,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 5.500
      },
      {
        "type": "Completeness",
        "value": 83.900
      },
      {
        "type": "Redundancy",
        "value": 1.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.50],
      "number_observations_unique": 1633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "Completeness",
          "value": 73.70
        },
        {
          "type": "Redundancy",
          "value": 1.50
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.59],
      "number_observations_unique": 1706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 76.70
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.69],
      "number_observations_unique": 1682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "Completeness",
          "value": 77.80
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.82],
      "number_observations_unique": 1759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "Completeness",
          "value": 79.60
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [3.15,2.96],
      "number_observations_unique": 1830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 82.40
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.15],
      "number_observations_unique": 1841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 83.70
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.39],
      "number_observations_unique": 1916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 87.70
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [4.27,3.73],
      "number_observations_unique": 1957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 89.10
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [5.38,4.27],
      "number_observations_unique": 2054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 92.60
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.38],
      "number_observations_unique": 2090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 95.30
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    }
  ]

}
  

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


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