Data quality metrics extracted from 4s3q.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": "364d6028092bd9284b6c875d1e3f4fca",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 75.132,
    "b": 77.019,
    "c": 128.403,
    "alpha": 76.11,
    "beta": 75.48,
    "gamma": 66.31
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.0,2.100],
    "number_observations_unique": 138781,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 12.020
      },
      {
        "type": "Completeness",
        "value": 94.300
      },
      {
        "type": "Redundancy",
        "value": 2.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 40871,
      "number_observations_unique": 18524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 3.030
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.200],
      "number_observations": 62276,
      "number_observations_unique": 28228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 4.330
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.400],
      "number_observations": 62042,
      "number_observations_unique": 28114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 6.800
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.700],
      "number_observations": 39340,
      "number_observations_unique": 17858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 10.760
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "number_observations": 38195,
      "number_observations_unique": 17415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 17.390
        },
        {
          "type": "Completeness",
          "value": 93.100
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 20634,
      "number_observations_unique": 9462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 25.050
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 29262,
      "number_observations_unique": 13423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 28.860
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 7457,
      "number_observations_unique": 3424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 29.800
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 2639,
      "number_observations_unique": 1215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 32.970
        },
        {
          "type": "Completeness",
          "value": 93.200
        }
      ]
    },
    {
      "resolution_limits": [35.0,10.000],
      "number_observations": 2430,
      "number_observations_unique": 1118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 33.340
        },
        {
          "type": "Completeness",
          "value": 81.700
        }
      ]
    }
  ]

}
  

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


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