Data quality metrics extracted from 3sou.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": "927d844ba891c415c070a2de4b931904",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 43.218,
    "b": 43.218,
    "c": 184.347,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.28280],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.8001],
    "number_observations_unique": 17072,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 15.600
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 13.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.860,1.8001],
      "number_observations_unique": 1507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.541
        },
        {
          "type": "I/SigI",
          "value": 1.67
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations_unique": 1675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.800
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.940],
      "number_observations_unique": 1673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.900
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.030],
      "number_observations_unique": 1676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.200
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.130],
      "number_observations_unique": 1710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.100
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.270],
      "number_observations_unique": 1697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.000
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.440],
      "number_observations_unique": 1722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.690],
      "number_observations_unique": 1736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.800
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.070],
      "number_observations_unique": 1774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.400
        }
      ]
    },
    {
      "resolution_limits": [20.000,3.870],
      "number_observations_unique": 1902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    }
  ]

}
  

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


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