Data quality metrics extracted from 3sa6.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": "c387c05cae6f41d90fe4e83194efbc5e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 50.772,
    "b": 58.377,
    "c": 61.742,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.75],
    "number_observations_unique": 18541,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 14.2
      },
      {
        "type": "Completeness",
        "value": 96.9
      },
      {
        "type": "Redundancy",
        "value": 5.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.750],
      "number_observations_unique": 1741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.810],
      "number_observations_unique": 1812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.890],
      "number_observations_unique": 1815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.970],
      "number_observations_unique": 1852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.070],
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.200],
      "number_observations_unique": 1749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.380],
      "number_observations_unique": 1889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.610],
      "number_observations_unique": 1924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [3.770,2.990],
      "number_observations_unique": 1894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.770],
      "number_observations_unique": 1981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    }
  ]

}
  

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


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