Data quality metrics extracted from 3sb4.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": "c53b07ff1be5777d507d555630da8080",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 52.21,
    "b": 62.13,
    "c": 66.86,
    "alpha": 109.80,
    "beta": 93.75,
    "gamma": 91.05
  },
  "wavelengths": [0.91162,0.97999,0.97959],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.817,1.99],
    "number_observations_unique": 52132,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 5.130
      },
      {
        "type": "Completeness",
        "value": 91.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.070,2.000],
      "number_observations": 9044,
      "number_observations_unique": 7876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 72.700
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.070],
      "number_observations": 11287,
      "number_observations_unique": 9779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 92.000
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.150],
      "number_observations": 11978,
      "number_observations_unique": 10418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.250],
      "number_observations": 11832,
      "number_observations_unique": 10324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 93.100
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.370],
      "number_observations": 11901,
      "number_observations_unique": 10447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.520],
      "number_observations": 11406,
      "number_observations_unique": 10076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.710],
      "number_observations": 12105,
      "number_observations_unique": 10759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [3.420,2.990],
      "number_observations": 11511,
      "number_observations_unique": 10339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [4.300,3.420],
      "number_observations": 11599,
      "number_observations_unique": 10490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [27.817,4.300],
      "number_observations": 11199,
      "number_observations_unique": 10192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    }
  ]

}
  

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


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