Data quality metrics extracted from 4iaj.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": "cdcf11daa032c6958a3d4e6893a52aaf",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 50.152,
    "b": 98.168,
    "c": 68.930,
    "alpha": 90.0,
    "beta": 107.2,
    "gamma": 90.0
  },
  "wavelengths": [0.91840,0.97934,0.97911],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.304,1.91],
    "number_observations_unique": 48771,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 10.680
      },
      {
        "type": "Completeness",
        "value": 96.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.910],
      "number_observations": 15463,
      "number_observations_unique": 9493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.564
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.980],
      "number_observations": 15407,
      "number_observations_unique": 9448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.060],
      "number_observations": 14550,
      "number_observations_unique": 8938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.150],
      "number_observations": 14958,
      "number_observations_unique": 9207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.260],
      "number_observations": 16224,
      "number_observations_unique": 9980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.410],
      "number_observations": 14750,
      "number_observations_unique": 9080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 7.4
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.590],
      "number_observations": 15379,
      "number_observations_unique": 9500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [3.260,2.850],
      "number_observations": 15160,
      "number_observations_unique": 9382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.260],
      "number_observations": 14899,
      "number_observations_unique": 9321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 25.5
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [29.304,4.100],
      "number_observations": 15278,
      "number_observations_unique": 9504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 32.4
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    }
  ]

}
  

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


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