Data quality metrics extracted from 4fi5.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": "7be2a3b236f16c545bfee457235fd2fa",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 77.40,
    "b": 77.40,
    "c": 36.52,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00332],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.200],
    "number_observations_unique": 6604,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 21.380
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 7.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.200],
      "number_observations": 3560,
      "number_observations_unique": 483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.579
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.260],
      "number_observations": 3387,
      "number_observations_unique": 461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "I/SigI",
          "value": 4.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations": 3334,
      "number_observations_unique": 452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.418
        },
        {
          "type": "I/SigI",
          "value": 5.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.390],
      "number_observations": 3241,
      "number_observations_unique": 438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 6.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations": 3297,
      "number_observations_unique": 449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "I/SigI",
          "value": 7.330
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.540],
      "number_observations": 3053,
      "number_observations_unique": 417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "I/SigI",
          "value": 9.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.630],
      "number_observations": 2905,
      "number_observations_unique": 396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 9.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.730],
      "number_observations": 2879,
      "number_observations_unique": 390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 13.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.840],
      "number_observations": 2756,
      "number_observations_unique": 374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 16.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.970],
      "number_observations": 2622,
      "number_observations_unique": 359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 21.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.110],
      "number_observations": 2452,
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 25.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.280],
      "number_observations": 2356,
      "number_observations_unique": 327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 30.970
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.480],
      "number_observations": 2269,
      "number_observations_unique": 310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 40.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.720],
      "number_observations": 2014,
      "number_observations_unique": 280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 48.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.020],
      "number_observations": 1868,
      "number_observations_unique": 261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 51.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.400],
      "number_observations": 1683,
      "number_observations_unique": 243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 47.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.680,4.920],
      "number_observations": 1505,
      "number_observations_unique": 219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 41.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.960,5.680],
      "number_observations": 1276,
      "number_observations_unique": 187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 40.440
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [9.840,6.960],
      "number_observations": 991,
      "number_observations_unique": 145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 62.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,9.840],
      "number_observations": 494,
      "number_observations_unique": 80,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 69.870
        },
        {
          "type": "Completeness",
          "value": 86.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.320
High resolution limit [Å] 2.200 9.840 2.260
R(merge) 0.0780 0.0170 0.4690
Completeness [%] 99.8 86.0 100.0
Multiplicity 7.3 - -


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

Resolution [Å] R(merge) Completeness [%]
50.000-9.840 0.0170 86.0
9.840-6.960 0.0220 100.0
6.960-5.680 0.0390 99.5
5.680-4.920 0.0360 100.0
4.920-4.400 0.0350 100.0
4.400-4.020 0.0320 100.0
4.020-3.720 0.0350 100.0
3.720-3.480 0.0440 100.0
3.480-3.280 0.0600 99.7
3.280-3.110 0.0760 100.0
3.110-2.970 0.0870 100.0
2.970-2.840 0.1210 100.0
2.840-2.730 0.1470 100.0
2.730-2.630 0.2190 100.0
2.630-2.540 0.2230 100.0
2.540-2.460 0.3050 100.0
2.460-2.390 0.3380 100.0
2.390-2.320 0.4180 100.0
2.320-2.260 0.4690 100.0
2.260-2.200 0.5790 100.0