Data quality metrics extracted from 3bja.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": "b8eaae7361ad373eaa854003509cf598",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 71.321,
    "b": 71.321,
    "c": 65.720,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.94939,0.97953,0.97939],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.337,2.38],
    "number_observations_unique": 7225,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 16.250
      },
      {
        "type": "Completeness",
        "value": 99.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.46,2.38],
      "number_observations": 4601,
      "number_observations_unique": 678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.879
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.46],
      "number_observations": 5044,
      "number_observations_unique": 703,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.730
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.56],
      "number_observations": 5101,
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.581
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.68],
      "number_observations": 5024,
      "number_observations_unique": 710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.415
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.82],
      "number_observations": 5101,
      "number_observations_unique": 723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.00],
      "number_observations": 5013,
      "number_observations_unique": 708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.23],
      "number_observations": 4926,
      "number_observations_unique": 707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 21.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.06,3.55],
      "number_observations": 4971,
      "number_observations_unique": 725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 28.8
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [5.10,4.06],
      "number_observations": 4973,
      "number_observations_unique": 749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 36.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [48.337,5.10],
      "number_observations": 4610,
      "number_observations_unique": 804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 36.9
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    }
  ]

}
  

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


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