Data quality metrics extracted from 3jsj.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": "2393c28e385e6a7cdd8a57c08969fb64",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.401,
    "b": 84.351,
    "c": 103.390,
    "alpha": 90.00,
    "beta": 102.31,
    "gamma": 90.00
  },
  "wavelengths": [0.97809],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.748,2.10],
    "number_observations_unique": 55159,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 8.740
      },
      {
        "type": "Completeness",
        "value": 98.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.17,2.10],
      "number_observations": 19169,
      "number_observations_unique": 10025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.585
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.17],
      "number_observations": 21402,
      "number_observations_unique": 11144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.26],
      "number_observations": 20224,
      "number_observations_unique": 10513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.36],
      "number_observations": 21651,
      "number_observations_unique": 11224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.49],
      "number_observations": 20052,
      "number_observations_unique": 10371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.64],
      "number_observations": 21533,
      "number_observations_unique": 11118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.85],
      "number_observations": 20566,
      "number_observations_unique": 10595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.13],
      "number_observations": 21151,
      "number_observations_unique": 10871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [4.51,3.59],
      "number_observations": 20714,
      "number_observations_unique": 10618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 21.1
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [29.748,4.51],
      "number_observations": 21037,
      "number_observations_unique": 10751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 25.1
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    }
  ]

}
  

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


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