Data quality metrics extracted from 3q45.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": "4ea2bad82f50c66c81b720a5800f2edb",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 94.00,
    "b": 158.20,
    "c": 182.74,
    "alpha": 90.00,
    "beta": 100.28,
    "gamma": 90.00
  },
  "wavelengths": [0.97857],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,3],
    "number_observations_unique": 104809,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.106
      },
      {
        "type": "I/SigI",
        "value": 12.53
      },
      {
        "type": "Completeness",
        "value": 99.6
      },
      {
        "type": "Redundancy",
        "value": 6.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.11,3.0],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        },
        {
          "type": "I/SigI",
          "value": 2.56
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.11],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 3.58
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.23],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 5.23
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.38],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 7.36
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.55],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 10.21
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [4.06,3.78],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 14.09
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [4.47,4.06],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 17.23
        },
        {
          "type": "Completeness",
          "value": 99.9
        }
      ]
    },
    {
      "resolution_limits": [5.11,4.47],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 19.71
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [6.4,5.11],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 20.51
        },
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [20,6.4],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 24.52
        },
        {
          "type": "Completeness",
          "value": 96.5
        }
      ]
    }
  ]

}
  

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


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