Data quality metrics extracted from 3l23.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": "6fb5fc34045e53e7d49ce3daa3ebf4d7",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 77.657,
    "b": 56.634,
    "c": 78.188,
    "alpha": 90.00,
    "beta": 102.98,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97935],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.318,1.70],
    "number_observations_unique": 36149,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 9.450
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 2.81
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations": 9530,
      "number_observations_unique": 6555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "I/SigI",
          "value": 1.970
        },
        {
          "type": "Completeness",
          "value": 92.70
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations": 10059,
      "number_observations_unique": 6880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations": 9815,
      "number_observations_unique": 6730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations": 11040,
      "number_observations_unique": 7545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations": 9570,
      "number_observations_unique": 6540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations": 10510,
      "number_observations_unique": 7144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 8.6
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations": 10257,
      "number_observations_unique": 6925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 97.30
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.54],
      "number_observations": 10012,
      "number_observations_unique": 6753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 13.8
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.90],
      "number_observations": 10392,
      "number_observations_unique": 6951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 18.8
        },
        {
          "type": "Completeness",
          "value": 96.00
        }
      ]
    },
    {
      "resolution_limits": [28.318,3.66],
      "number_observations": 10293,
      "number_observations_unique": 6801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 23.6
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    }
  ]

}
  

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


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