Data quality metrics extracted from 4j3x.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": "b7b85ab06a15a0304599e61df985e977",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 173.27,
    "b": 86.20,
    "c": 61.56,
    "alpha": 90.00,
    "beta": 96.03,
    "gamma": 90.00
  },
  "wavelengths": [1.04000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,1.750],
    "number_observations_unique": 89001,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 11.950
      },
      {
        "type": "Completeness",
        "value": 97.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.750],
      "number_observations": 39923,
      "number_observations_unique": 14033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "R(meas)",
          "value": 0.650
        },
        {
          "type": "I/SigI",
          "value": 2.410
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.850],
      "number_observations": 39741,
      "number_observations_unique": 13674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.390
        },
        {
          "type": "I/SigI",
          "value": 4.040
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.980],
      "number_observations": 37399,
      "number_observations_unique": 12748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 6.410
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.140],
      "number_observations": 34143,
      "number_observations_unique": 11646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 9.250
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.340],
      "number_observations": 31533,
      "number_observations_unique": 10563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 12.410
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.610],
      "number_observations": 27936,
      "number_observations_unique": 9264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 17.450
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.010],
      "number_observations": 23682,
      "number_observations_unique": 7775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 25.400
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [5.160,3.680],
      "number_observations": 18574,
      "number_observations_unique": 5996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 31.040
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [30.00,5.160],
      "number_observations": 10248,
      "number_observations_unique": 3302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 33.030
        },
        {
          "type": "Completeness",
          "value": 90.700
        }
      ]
    }
  ]

}
  

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


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