Data quality metrics extracted from 3by9.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": "6317bc61b8ba73ff87b4ca970fc52c43",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 56.311,
    "b": 90.982,
    "c": 114.196,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96370,0.97880,0.97910,0.99460],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.600],
    "number_observations_unique": 76821,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 11.500
      },
      {
        "type": "Completeness",
        "value": 98.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.60],
      "number_observations_unique": 7089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "Completeness",
          "value": 91.80
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.66],
      "number_observations_unique": 7419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [1.80,1.72],
      "number_observations_unique": 7698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.80],
      "number_observations_unique": 7707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.90],
      "number_observations_unique": 7695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [2.17,2.02],
      "number_observations_unique": 7738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.17],
      "number_observations_unique": 7748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.39],
      "number_observations_unique": 7793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [3.44,2.73],
      "number_observations_unique": 7853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [20.00,3.44],
      "number_observations_unique": 8081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    }
  ]

}
  

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


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