Data quality metrics extracted from 5jaa.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": "7ce884baeffb8644af1ee173f7fb0847",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 129.0,
    "b": 119.8,
    "c": 33.4,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97903],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.854,2.990],
    "number_observations_unique": 18810,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 10.880
      },
      {
        "type": "Completeness",
        "value": 93.600
      },
      {
        "type": "Redundancy",
        "value": 2.19
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.170,2.990],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "I/SigI",
          "value": 1.640
        },
        {
          "type": "Completeness",
          "value": 92.500
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "I/SigI",
          "value": 2.770
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.390],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.660],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 9.930
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.010],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 14.810
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 19.350
        },
        {
          "type": "Completeness",
          "value": 92.100
        }
      ]
    },
    {
      "resolution_limits": [6.300,5.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 18.900
        },
        {
          "type": "Completeness",
          "value": 91.200
        }
      ]
    },
    {
      "resolution_limits": [8.820,6.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 23.660
        },
        {
          "type": "Completeness",
          "value": 89.800
        }
      ]
    },
    {
      "resolution_limits": [43.854,8.820],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 30.440
        },
        {
          "type": "Completeness",
          "value": 87.000
        }
      ]
    }
  ]

}
  

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


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