Data quality metrics extracted from 3qss.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": "d84772c6c1b50ad3b258cdde3f318cf4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 70.976,
    "b": 69.478,
    "c": 72.747,
    "alpha": 90.00,
    "beta": 92.33,
    "gamma": 90.00
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,1.85],
    "number_observations_unique": 56973,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 19.4
      },
      {
        "type": "Completeness",
        "value": 94.7
      },
      {
        "type": "Redundancy",
        "value": 7.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.92,1.85],
      "number_observations_unique": 5564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.549
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 92.6
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.92],
      "number_observations_unique": 5575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 93.9
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.99],
      "number_observations_unique": 5688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 94.7
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.08],
      "number_observations_unique": 5746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 96.0
        },
        {
          "type": "Redundancy",
          "value": 7.2
        }
      ]
    },
    {
      "resolution_limits": [2.33,2.19],
      "number_observations_unique": 5779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 13.4
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.33],
      "number_observations_unique": 5796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 7.4
        }
      ]
    }
  ]

}
  

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


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