Data quality metrics extracted from 3s03.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": "724bed50abd0b306bd4b44584c52f034",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 71.669,
    "b": 71.669,
    "c": 126.236,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [71.67,2.500],
    "number_observations_unique": 18607,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 7.600
      },
      {
        "type": "Completeness",
        "value": 85.000
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.640,2.500],
      "number_observations": 9556,
      "number_observations_unique": 2816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 87.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.640],
      "number_observations": 9062,
      "number_observations_unique": 2638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 87.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.800],
      "number_observations": 8362,
      "number_observations_unique": 2447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 4.000
        },
        {
          "type": "Completeness",
          "value": 86.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.990],
      "number_observations": 7961,
      "number_observations_unique": 2283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 86.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.230],
      "number_observations": 7238,
      "number_observations_unique": 2056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 85.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.540],
      "number_observations": 6591,
      "number_observations_unique": 1860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 84.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [4.560,3.950],
      "number_observations": 5746,
      "number_observations_unique": 1601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 82.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [5.590,4.560],
      "number_observations": 4961,
      "number_observations_unique": 1356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 82.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [7.910,5.590],
      "number_observations": 3822,
      "number_observations_unique": 1025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 8.300
        },
        {
          "type": "Completeness",
          "value": 80.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [71.611,7.910],
      "number_observations": 1972,
      "number_observations_unique": 525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 74.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    }
  ]

}
  

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


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