Data quality metrics extracted from 4u4j.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": "c8d16952c21cb09520f2b67a8ff7101f",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 254.24,
    "b": 82.16,
    "c": 98.90,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97939],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.989,2.900],
    "number_observations": 307501,
    "number_observations_unique": 46790,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 13.970
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.980,2.900],
      "number_observations": 22535,
      "number_observations_unique": 3358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.963
        },
        {
          "type": "R(meas)",
          "value": 1.045
        },
        {
          "type": "I/SigI",
          "value": 1.930
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.980],
      "number_observations": 23045,
      "number_observations_unique": 3349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.681
        },
        {
          "type": "R(meas)",
          "value": 0.738
        },
        {
          "type": "I/SigI",
          "value": 2.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.060],
      "number_observations": 22139,
      "number_observations_unique": 3240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "R(meas)",
          "value": 0.592
        },
        {
          "type": "I/SigI",
          "value": 3.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.150],
      "number_observations": 20759,
      "number_observations_unique": 3118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.434
        },
        {
          "type": "I/SigI",
          "value": 4.670
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.240],
      "number_observations": 19057,
      "number_observations_unique": 3048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "R(meas)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 6.060
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.350],
      "number_observations": 20773,
      "number_observations_unique": 2975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "R(meas)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 7.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.470],
      "number_observations": 19606,
      "number_observations_unique": 2842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 9.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.600],
      "number_observations": 18949,
      "number_observations_unique": 2781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 11.880
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.740],
      "number_observations": 17568,
      "number_observations_unique": 2651,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 14.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.910],
      "number_observations": 15510,
      "number_observations_unique": 2525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 16.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.100],
      "number_observations": 16113,
      "number_observations_unique": 2428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 20.180
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.590,4.320],
      "number_observations": 15201,
      "number_observations_unique": 2286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 23.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.590],
      "number_observations": 14028,
      "number_observations_unique": 2158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 25.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.900],
      "number_observations": 12462,
      "number_observations_unique": 2006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 24.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.800,5.290],
      "number_observations": 11959,
      "number_observations_unique": 1892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 25.220
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.800],
      "number_observations": 11216,
      "number_observations_unique": 1687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 25.870
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [7.490,6.480],
      "number_observations": 9565,
      "number_observations_unique": 1522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 27.470
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [9.170,7.490],
      "number_observations": 7631,
      "number_observations_unique": 1298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 30.190
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [12.970,9.170],
      "number_observations": 6156,
      "number_observations_unique": 1020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 33.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [58.989,12.970],
      "number_observations": 3229,
      "number_observations_unique": 606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 31.410
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    }
  ]

}
  

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


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