Data quality metrics extracted from 3f8x.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": "6c93c0ccd14eb45ad903cb4a3013d479",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 50.78,
    "b": 51.60,
    "c": 66.31,
    "alpha": 79.41,
    "beta": 79.74,
    "gamma": 61.89
  },
  "wavelengths": [0.91837,0.97934,0.97922],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.964,1.55],
    "number_observations_unique": 80729,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 9.840
      },
      {
        "type": "Completeness",
        "value": 94.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.61,1.55],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 90.40
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.61],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 93.30
        }
      ]
    },
    {
      "resolution_limits": [1.75,1.67],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 93.80
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.75],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 94.30
        }
      ]
    },
    {
      "resolution_limits": [1.95,1.84],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 94.40
        }
      ]
    },
    {
      "resolution_limits": [2.10,1.95],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 95.20
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 11.3
        },
        {
          "type": "Completeness",
          "value": 95.20
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.31],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 96.20
        }
      ]
    },
    {
      "resolution_limits": [3.33,2.65],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 20.7
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [28.964,3.33],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 28.2
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    }
  ]

}
  

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


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