Data quality metrics extracted from 3i0y.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": "0c46dc0e85a9849ee0e67384f5da0d9f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.627,
    "b": 98.776,
    "c": 62.053,
    "alpha": 90.00,
    "beta": 110.45,
    "gamma": 90.00
  },
  "wavelengths": [0.97849],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.527,1.50],
    "number_observations_unique": 85826,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 13.0
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 3.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.54,1.50],
      "number_observations": 19350,
      "number_observations_unique": 6278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.491
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.54],
      "number_observations": 19022,
      "number_observations_unique": 6155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.58],
      "number_observations": 18530,
      "number_observations_unique": 5988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.63],
      "number_observations": 18279,
      "number_observations_unique": 5880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.73,1.68],
      "number_observations": 17506,
      "number_observations_unique": 5627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.73],
      "number_observations": 17102,
      "number_observations_unique": 5476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.79],
      "number_observations": 16543,
      "number_observations_unique": 5280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.86],
      "number_observations": 16003,
      "number_observations_unique": 5098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.94],
      "number_observations": 15209,
      "number_observations_unique": 4858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.02],
      "number_observations": 14787,
      "number_observations_unique": 4684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.12],
      "number_observations": 17412,
      "number_observations_unique": 4434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 16.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.24],
      "number_observations": 18344,
      "number_observations_unique": 4209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 19.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.37],
      "number_observations": 19773,
      "number_observations_unique": 3949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 21.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.54],
      "number_observations": 21893,
      "number_observations_unique": 3676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 24.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.74],
      "number_observations": 20412,
      "number_observations_unique": 3391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 27.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.00],
      "number_observations": 18599,
      "number_observations_unique": 3080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 31.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.35],
      "number_observations": 16283,
      "number_observations_unique": 2699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 33.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [4.74,3.87],
      "number_observations": 13844,
      "number_observations_unique": 2303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 35.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [6.71,4.74],
      "number_observations": 10620,
      "number_observations_unique": 1777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 34.3
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [29.54,6.71],
      "number_observations": 5625,
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 33.6
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    }
  ]

}
  

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


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