Data quality metrics extracted from 3s39.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": "227c9ab5cfa1f8f2d440db188d0104b8",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 113.61,
    "b": 113.61,
    "c": 176.55,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.12700],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [56.8,4.80],
    "number_observations_unique": 6087,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "I/SigI",
        "value": 13.900
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 20.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [5.060,4.800],
      "number_observations": 17672,
      "number_observations_unique": 863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.500
        }
      ]
    },
    {
      "resolution_limits": [5.370,5.060],
      "number_observations": 16574,
      "number_observations_unique": 818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 20.300
        }
      ]
    },
    {
      "resolution_limits": [5.740,5.370],
      "number_observations": 15487,
      "number_observations_unique": 770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 20.100
        }
      ]
    },
    {
      "resolution_limits": [6.200,5.740],
      "number_observations": 14436,
      "number_observations_unique": 724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.900
        }
      ]
    },
    {
      "resolution_limits": [6.790,6.200],
      "number_observations": 13496,
      "number_observations_unique": 671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 3.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.100
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.790],
      "number_observations": 12746,
      "number_observations_unique": 612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.800
        }
      ]
    },
    {
      "resolution_limits": [8.760,7.590],
      "number_observations": 11721,
      "number_observations_unique": 554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.200
        }
      ]
    },
    {
      "resolution_limits": [10.730,8.760],
      "number_observations": 8983,
      "number_observations_unique": 468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.200
        }
      ]
    },
    {
      "resolution_limits": [15.180,10.730],
      "number_observations": 8642,
      "number_observations_unique": 385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 7.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.400
        }
      ]
    },
    {
      "resolution_limits": [88.275,15.180],
      "number_observations": 4320,
      "number_observations_unique": 222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 8.000
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 19.500
        }
      ]
    }
  ]

}
  

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


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