Data quality metrics extracted from 3sot.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": "996f186e6256162a2bd9ea06538169c6",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 90.471,
    "b": 123.339,
    "c": 189.524,
    "alpha": 90.00,
    "beta": 99.28,
    "gamma": 90.00
  },
  "wavelengths": [0.97883],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.966,2.80],
    "number_observations_unique": 49939,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.161
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 2.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.870,2.800],
      "number_observations": 9616,
      "number_observations_unique": 3675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.653
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.870],
      "number_observations": 9607,
      "number_observations_unique": 3634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.558
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.950],
      "number_observations": 9265,
      "number_observations_unique": 3515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.040],
      "number_observations": 9083,
      "number_observations_unique": 3407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.130],
      "number_observations": 8862,
      "number_observations_unique": 3312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.230],
      "number_observations": 8734,
      "number_observations_unique": 3223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.350],
      "number_observations": 8403,
      "number_observations_unique": 3098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.470],
      "number_observations": 7981,
      "number_observations_unique": 2931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.610],
      "number_observations": 7722,
      "number_observations_unique": 2843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.780],
      "number_observations": 7398,
      "number_observations_unique": 2697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [4.170,3.960],
      "number_observations": 7005,
      "number_observations_unique": 2569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [4.430,4.170],
      "number_observations": 6744,
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [4.730,4.430],
      "number_observations": 6295,
      "number_observations_unique": 2298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [5.110,4.730],
      "number_observations": 5903,
      "number_observations_unique": 2143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [5.600,5.110],
      "number_observations": 5304,
      "number_observations_unique": 1938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [6.260,5.600],
      "number_observations": 4878,
      "number_observations_unique": 1773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [7.230,6.260],
      "number_observations": 4279,
      "number_observations_unique": 1557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [8.850,7.230],
      "number_observations": 3638,
      "number_observations_unique": 1320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [12.520,8.850],
      "number_observations": 2829,
      "number_observations_unique": 1033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [29.966,12.520],
      "number_observations": 1402,
      "number_observations_unique": 521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 89.400
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    }
  ]

}
  

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


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