Data quality metrics extracted from 3s5o.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": "30233874ee9d390b3c6ca5b5ddf04324",
  "space_group_name": "P 64 2 2",
  "unit_cell": {
    "a": 141.230,
    "b": 141.230,
    "c": 108.388,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.170,1.970],
    "number_observations_unique": 45370,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 20.800
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 13.820
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.040,1.970],
      "number_observations": 54992,
      "number_observations_unique": 4465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.040],
      "number_observations": 61199,
      "number_observations_unique": 4474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.650
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.120],
      "number_observations": 61460,
      "number_observations_unique": 4449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.760
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.220],
      "number_observations": 62783,
      "number_observations_unique": 4493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.880
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.340],
      "number_observations": 63590,
      "number_observations_unique": 4501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 14.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.010
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.480],
      "number_observations": 64276,
      "number_observations_unique": 4495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 17.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 14.180
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.670],
      "number_observations": 65163,
      "number_observations_unique": 4551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 21.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.230
        }
      ]
    },
    {
      "resolution_limits": [3.370,2.940],
      "number_observations": 65393,
      "number_observations_unique": 4532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 28.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [4.240,3.370],
      "number_observations": 66346,
      "number_observations_unique": 4610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 38.900
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 14.230
        }
      ]
    },
    {
      "resolution_limits": [35.170,4.240],
      "number_observations": 66768,
      "number_observations_unique": 4800,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 49.800
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 13.700
        }
      ]
    }
  ]

}
  

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


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