Data quality metrics extracted from 3sxd.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": "ceef326b49d01915f3c0e25dcc2bf0b4",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 52.56,
    "b": 149.83,
    "c": 78.97,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [74.953,1.550],
    "number_observations_unique": 44205,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 13.5
      },
      {
        "type": "Completeness",
        "value": 96.9
      },
      {
        "type": "Redundancy",
        "value": 4.37
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.610,1.550],
      "number_observations": 15978,
      "number_observations_unique": 4248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 3.750
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.610],
      "number_observations": 16570,
      "number_observations_unique": 4284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 3.840
        }
      ]
    },
    {
      "resolution_limits": [1.750,1.670],
      "number_observations": 17528,
      "number_observations_unique": 4328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 4.030
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.750],
      "number_observations": 18944,
      "number_observations_unique": 4365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 4.400
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 4.310
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.840],
      "number_observations": 19849,
      "number_observations_unique": 4378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.100,1.950],
      "number_observations": 20418,
      "number_observations_unique": 4449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 4.550
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.100],
      "number_observations": 20941,
      "number_observations_unique": 4476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 10.500
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.640
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.310],
      "number_observations": 21246,
      "number_observations_unique": 4535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 15.900
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.640
        }
      ]
    },
    {
      "resolution_limits": [3.330,2.650],
      "number_observations": 21570,
      "number_observations_unique": 4559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 25.400
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.690
        }
      ]
    },
    {
      "resolution_limits": [19.740,3.330],
      "number_observations": 21762,
      "number_observations_unique": 4583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 46.900
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 4.690
        }
      ]
    }
  ]

}
  

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


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