Data quality metrics extracted from 3hws.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": "5d7df999e8f6086f42ac468d21059e8f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 54.085,
    "b": 178.498,
    "c": 201.369,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.250],
    "number_observations_unique": 32170,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 23.694
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 5.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.37,3.25],
      "number_observations_unique": 3180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.37],
      "number_observations_unique": 3133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.368
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.50],
      "number_observations_unique": 3183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [3.85,3.66],
      "number_observations_unique": 3193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [4.09,3.85],
      "number_observations_unique": 3166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [4.41,4.09],
      "number_observations_unique": 3204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [4.85,4.41],
      "number_observations_unique": 3221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [5.56,4.85],
      "number_observations_unique": 3218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 5.90
        }
      ]
    },
    {
      "resolution_limits": [7.00,5.56],
      "number_observations_unique": 3259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 5.80
        }
      ]
    },
    {
      "resolution_limits": [50.00,7.00],
      "number_observations_unique": 3413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 98.00
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    }
  ]

}
  

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


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