Data quality metrics extracted from 3s9k.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": "b140f759d5826bdb9787f23f275a3773",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 53.64,
    "b": 57.36,
    "c": 83.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.23980,0.97900,0.97930,0.96400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.246,2.350],
    "number_observations_unique": 5487,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 5.340
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.430,2.350],
      "number_observations": 2342,
      "number_observations_unique": 512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 4.100
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 4.420
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.430],
      "number_observations": 2962,
      "number_observations_unique": 545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 4.400
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.530],
      "number_observations": 3047,
      "number_observations_unique": 544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.540
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.650],
      "number_observations": 3058,
      "number_observations_unique": 548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 6.600
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.530
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.790],
      "number_observations": 3111,
      "number_observations_unique": 553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.580
        }
      ]
    },
    {
      "resolution_limits": [3.190,2.960],
      "number_observations": 3149,
      "number_observations_unique": 564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.540
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.190],
      "number_observations": 3025,
      "number_observations_unique": 537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.570
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.510],
      "number_observations": 2935,
      "number_observations_unique": 546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 12.700
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 5.230
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.020],
      "number_observations": 3130,
      "number_observations_unique": 565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 19.800
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 5.340
        }
      ]
    },
    {
      "resolution_limits": [47.220,5.060],
      "number_observations": 3113,
      "number_observations_unique": 573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 20.500
        },
        {
          "type": "Completeness",
          "value": 93.500
        },
        {
          "type": "Redundancy",
          "value": 5.250
        }
      ]
    }
  ]

}
  

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


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