Data quality metrics extracted from 4s3p.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": "f197cccf0c9fd63ae51036a859bbd670",
  "space_group_name": "P 2 2 21",
  "unit_cell": {
    "a": 85.337,
    "b": 106.811,
    "c": 217.665,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.0,2.800],
    "number_observations_unique": 49608,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.131
      },
      {
        "type": "I/SigI",
        "value": 13.520
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 5.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.800],
      "number_observations": 25736,
      "number_observations_unique": 4885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.672
        },
        {
          "type": "I/SigI",
          "value": 2.820
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.900],
      "number_observations": 22510,
      "number_observations_unique": 4279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "I/SigI",
          "value": 3.510
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.000],
      "number_observations": 37068,
      "number_observations_unique": 7051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "I/SigI",
          "value": 4.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.200],
      "number_observations": 40817,
      "number_observations_unique": 7761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 8.550
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 43884,
      "number_observations_unique": 8361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 14.550
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 62674,
      "number_observations_unique": 12043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 21.600
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 15251,
      "number_observations_unique": 2985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 22.970
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 5458,
      "number_observations_unique": 1087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 39.230
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [35.0,10.000],
      "number_observations": 5318,
      "number_observations_unique": 1156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 41.510
        },
        {
          "type": "Completeness",
          "value": 93.100
        }
      ]
    }
  ]

}
  

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


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