Data quality metrics extracted from 3sqe.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": "4364bb146fec3b2417155a193db9e5fd",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 44.378,
    "b": 58.055,
    "c": 52.880,
    "alpha": 90.00,
    "beta": 98.24,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,1.9],
    "number_observations_unique": 20289,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 21.3
      },
      {
        "type": "Completeness",
        "value": 95.7
      },
      {
        "type": "Redundancy",
        "value": 6.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.93,1.9],
      "number_observations_unique": 993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 93.5
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.93],
      "number_observations_unique": 987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 9.6
        },
        {
          "type": "Completeness",
          "value": 93.3
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.97],
      "number_observations_unique": 988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "I/SigI",
          "value": 10.6
        },
        {
          "type": "Completeness",
          "value": 92.7
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [2.05,2.01],
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 94.1
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [2.09,2.05],
      "number_observations_unique": 980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 93.8
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.09],
      "number_observations_unique": 1002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 15.0
        },
        {
          "type": "Completeness",
          "value": 94.4
        },
        {
          "type": "Redundancy",
          "value": 6.5
        }
      ]
    }
  ]

}
  

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


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