Data quality metrics extracted from 3s3a.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": "c87467cdaac40d303508706e5a43bb11",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 110.29,
    "b": 110.29,
    "c": 170.27,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.12700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [92.568,4.250],
    "number_observations_unique": 7893,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.173
      },
      {
        "type": "I/SigI",
        "value": 13.900
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 26.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.480,4.250],
      "number_observations": 30674,
      "number_observations_unique": 1113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.600
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.480],
      "number_observations": 29266,
      "number_observations_unique": 1066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.500
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.750],
      "number_observations": 27193,
      "number_observations_unique": 996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.300
        }
      ]
    },
    {
      "resolution_limits": [5.490,5.080],
      "number_observations": 25489,
      "number_observations_unique": 937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.200
        }
      ]
    },
    {
      "resolution_limits": [6.010,5.490],
      "number_observations": 23550,
      "number_observations_unique": 875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.900
        }
      ]
    },
    {
      "resolution_limits": [6.720,6.010],
      "number_observations": 21052,
      "number_observations_unique": 787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.700
        }
      ]
    },
    {
      "resolution_limits": [7.760,6.720],
      "number_observations": 18885,
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.300
        }
      ]
    },
    {
      "resolution_limits": [9.500,7.760],
      "number_observations": 15792,
      "number_observations_unique": 612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 5.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 25.800
        }
      ]
    },
    {
      "resolution_limits": [13.440,9.500],
      "number_observations": 12168,
      "number_observations_unique": 497,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.500
        }
      ]
    },
    {
      "resolution_limits": [110.290,13.440],
      "number_observations": 5768,
      "number_observations_unique": 293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 19.700
        }
      ]
    }
  ]

}
  

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


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