Data quality metrics extracted from 3s9m.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": "786bae20ba1f0535e33f7852f4d87a15",
  "space_group_name": "P 43 2 2",
  "unit_cell": {
    "a": 232.187,
    "b": 232.187,
    "c": 168.310,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54170],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [17.000,3.320],
    "number_observations_unique": 65555,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.175
      },
      {
        "type": "I/SigI",
        "value": 5.900
      },
      {
        "type": "Completeness",
        "value": 97.000
      },
      {
        "type": "Redundancy",
        "value": 4.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.440,3.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.961
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.701
        },
        {
          "type": "Completeness",
          "value": 93.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.570],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.504
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [4.170,3.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.490,4.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.490],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [5.620,4.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [7.000,5.620],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [17.000,7.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    }
  ]

}
  

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


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