Data quality metrics extracted from 3s33.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": "0b78705b188d511102d748832a115242",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 108.25,
    "b": 108.25,
    "c": 162.64,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.12700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [90.115,4.450],
    "number_observations_unique": 6368,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.193
      },
      {
        "type": "I/SigI",
        "value": 11.400
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 23.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.690,4.450],
      "number_observations": 22401,
      "number_observations_unique": 893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.510
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.100
        }
      ]
    },
    {
      "resolution_limits": [4.980,4.690],
      "number_observations": 21319,
      "number_observations_unique": 855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.900
        }
      ]
    },
    {
      "resolution_limits": [5.320,4.980],
      "number_observations": 19900,
      "number_observations_unique": 809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 24.600
        }
      ]
    },
    {
      "resolution_limits": [5.740,5.320],
      "number_observations": 18656,
      "number_observations_unique": 765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.400
        }
      ]
    },
    {
      "resolution_limits": [6.290,5.740],
      "number_observations": 16794,
      "number_observations_unique": 696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.100
        }
      ]
    },
    {
      "resolution_limits": [7.040,6.290],
      "number_observations": 14981,
      "number_observations_unique": 638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 23.500
        }
      ]
    },
    {
      "resolution_limits": [8.120,7.040],
      "number_observations": 13313,
      "number_observations_unique": 579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 23.000
        }
      ]
    },
    {
      "resolution_limits": [9.950,8.120],
      "number_observations": 10455,
      "number_observations_unique": 495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 21.100
        }
      ]
    },
    {
      "resolution_limits": [14.070,9.950],
      "number_observations": 8399,
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 5.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.800
        }
      ]
    },
    {
      "resolution_limits": [108.250,14.070],
      "number_observations": 4545,
      "number_observations_unique": 235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 5.300
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 19.300
        }
      ]
    }
  ]

}
  

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


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