Data quality metrics extracted from 4u3n.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": "f532bffe250438223efdec6e842d80e9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 436.02,
    "b": 287.59,
    "c": 304.52,
    "alpha": 90.00,
    "beta": 99.02,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.817,3.200],
    "number_observations": 7440724,
    "number_observations_unique": 1214490,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.308
      },
      {
        "type": "R(meas)",
        "value": 0.337
      },
      {
        "type": "I/SigI",
        "value": 6.460
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.22
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.300,3.200],
      "number_observations": 664307,
      "number_observations_unique": 106846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.664
        },
        {
          "type": "R(meas)",
          "value": 1.816
        },
        {
          "type": "I/SigI",
          "value": 1.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations": 567865,
      "number_observations_unique": 94588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.310
        },
        {
          "type": "R(meas)",
          "value": 1.435
        },
        {
          "type": "I/SigI",
          "value": 1.540
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.400],
      "number_observations": 989208,
      "number_observations_unique": 159368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.957
        },
        {
          "type": "R(meas)",
          "value": 1.045
        },
        {
          "type": "I/SigI",
          "value": 2.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.600],
      "number_observations": 772892,
      "number_observations_unique": 127557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.652
        },
        {
          "type": "R(meas)",
          "value": 0.713
        },
        {
          "type": "I/SigI",
          "value": 3.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.800],
      "number_observations": 639122,
      "number_observations_unique": 103269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "R(meas)",
          "value": 0.507
        },
        {
          "type": "I/SigI",
          "value": 4.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.200,4.000],
      "number_observations": 517520,
      "number_observations_unique": 84612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 5.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.200],
      "number_observations": 426039,
      "number_observations_unique": 69957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "I/SigI",
          "value": 6.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.400],
      "number_observations": 366860,
      "number_observations_unique": 58313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.271
        },
        {
          "type": "I/SigI",
          "value": 7.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.800,4.600],
      "number_observations": 302018,
      "number_observations_unique": 49038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "I/SigI",
          "value": 8.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.800],
      "number_observations": 244935,
      "number_observations_unique": 41506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 8.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.000,5.000],
      "number_observations": 1493018,
      "number_observations_unique": 241329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 11.430
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 228204,
      "number_observations_unique": 38207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 17.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [40.000,10.000],
      "number_observations": 227730,
      "number_observations_unique": 39613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 22.320
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [49.817,40.000],
      "number_observations": 1006,
      "number_observations_unique": 287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 24.650
        },
        {
          "type": "Completeness",
          "value": 42.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 49.817 49.817 3.400
High resolution limit [Å] 3.200 40.000 3.300
R(merge) 0.3080 0.0600 1.3100
R(meas) 0.3370 0.0700 1.4350
Completeness [%] 99.9 42.1 100.0
Multiplicity 6.2 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
49.817-40.000 0.0600 0.0700 42.1
40.000-10.000 0.0610 0.0680 99.4
10.000-8.000 0.0890 0.0970 99.9
8.000-5.000 0.1460 0.1590 100.0
5.000-4.800 0.1920 0.2110 100.0
4.800-4.600 0.2140 0.2340 100.0
4.600-4.400 0.2480 0.2710 100.0
4.400-4.200 0.2950 0.3230 100.0
4.200-4.000 0.3600 0.3940 100.0
4.000-3.800 0.4640 0.5070 100.0
3.800-3.600 0.6520 0.7130 100.0
3.600-3.400 0.9570 1.0450 100.0
3.400-3.300 1.3100 1.4350 100.0
3.300-3.200 1.6640 1.8160 100.0