Data quality metrics extracted from 4gl3.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": "a36b3aab2219ee4275128ca6814b13f5",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 121.568,
    "b": 121.568,
    "c": 267.888,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91837,0.97920,0.97883],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.028,2.01],
    "number_observations_unique": 50890,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "I/SigI",
        "value": 8.970
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 7.23
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.080,2.010],
      "number_observations": 32841,
      "number_observations_unique": 9570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.887
        },
        {
          "type": "I/SigI",
          "value": 1.55
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.080],
      "number_observations": 41286,
      "number_observations_unique": 10582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.591
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.170],
      "number_observations": 34709,
      "number_observations_unique": 8953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.260],
      "number_observations": 38107,
      "number_observations_unique": 9897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.380],
      "number_observations": 37652,
      "number_observations_unique": 9929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.530],
      "number_observations": 35455,
      "number_observations_unique": 9953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.730],
      "number_observations": 38439,
      "number_observations_unique": 9691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 9.3
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.000],
      "number_observations": 37633,
      "number_observations_unique": 9768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.320,3.430],
      "number_observations": 34657,
      "number_observations_unique": 9770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 19.8
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [29.030,4.320],
      "number_observations": 37172,
      "number_observations_unique": 9865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 24.1
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    }
  ]

}
  

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


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