Data quality metrics extracted from 7fy5.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": "a6930a126afc5ec4d0ee31ee56ffb61e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 32.553,
    "b": 53.937,
    "c": 75.370,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00002],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.69,1.120],
    "number_observations": 305169,
    "number_observations_unique": 50848,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 10.630
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 5.470
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.150,1.120],
      "number_observations": 14345,
      "number_observations_unique": 3212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.748
        },
        {
          "type": "R(meas)",
          "value": 0.843
        },
        {
          "type": "I/SigI",
          "value": 2.080
        },
        {
          "type": "Completeness",
          "value": 85.300
        },
        {
          "type": "Redundancy",
          "value": 4.466
        },
        {
          "type": "CC(1/2)",
          "value": 0.708
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.150],
      "number_observations": 21079,
      "number_observations_unique": 3627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.639
        },
        {
          "type": "R(meas)",
          "value": 0.702
        },
        {
          "type": "I/SigI",
          "value": 2.980
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.812
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [1.220,1.180],
      "number_observations": 20524,
      "number_observations_unique": 3570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.534
        },
        {
          "type": "R(meas)",
          "value": 0.588
        },
        {
          "type": "I/SigI",
          "value": 3.510
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.749
        },
        {
          "type": "CC(1/2)",
          "value": 0.880
        }
      ]
    },
    {
      "resolution_limits": [1.250,1.220],
      "number_observations": 19870,
      "number_observations_unique": 3489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "R(meas)",
          "value": 0.481
        },
        {
          "type": "I/SigI",
          "value": 4.220
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.695
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.250],
      "number_observations": 20793,
      "number_observations_unique": 3344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 5.580
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.218
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.290],
      "number_observations": 20306,
      "number_observations_unique": 3271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 6.720
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.208
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.340],
      "number_observations": 19199,
      "number_observations_unique": 3136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.224
        },
        {
          "type": "I/SigI",
          "value": 8.180
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.122
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.390],
      "number_observations": 18218,
      "number_observations_unique": 3044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 9.650
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.985
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.450],
      "number_observations": 18888,
      "number_observations_unique": 2936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 12.260
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.433
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.510],
      "number_observations": 17780,
      "number_observations_unique": 2788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 14.970
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.377
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.590],
      "number_observations": 16487,
      "number_observations_unique": 2646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 17.280
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.231
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.670],
      "number_observations": 14596,
      "number_observations_unique": 2533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 19.020
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.762
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.770],
      "number_observations": 15339,
      "number_observations_unique": 2393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 22.190
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.410
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.900],
      "number_observations": 14095,
      "number_observations_unique": 2236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 24.410
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.304
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.050],
      "number_observations": 12655,
      "number_observations_unique": 2050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 25.270
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.173
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.240],
      "number_observations": 10574,
      "number_observations_unique": 1876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 24.600
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.636
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.510],
      "number_observations": 10737,
      "number_observations_unique": 1653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 27.330
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.495
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.550,2.900],
      "number_observations": 9041,
      "number_observations_unique": 1432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 27.730
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.314
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.020,3.550],
      "number_observations": 6354,
      "number_observations_unique": 1127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 26.570
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.638
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [37.690,5.020],
      "number_observations": 4289,
      "number_observations_unique": 687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 27.770
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.243
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 37.690 37.690 1.180
High resolution limit [Å] 1.120 5.020 1.150
R(merge) 0.0700 0.0410 0.6390
R(meas) 0.0760 0.0450 0.7020
CC(1/2) 0.997 0.998 0.840
Completeness [%] 98.3 99.4 99.2
Multiplicity 5.5 6.2 5.8


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
37.690-5.020 0.0410 0.0450 0.998 99.4 6.2
5.020-3.550 0.0680 0.0750 0.995 99.6 5.6
3.550-2.900 0.0670 0.0730 0.994 99.7 6.3
2.900-2.510 0.0570 0.0620 0.996 99.7 6.5
2.510-2.240 0.0560 0.0620 0.995 99.2 5.6
2.240-2.050 0.0560 0.0610 0.996 99.7 6.2
2.050-1.900 0.0580 0.0630 0.996 99.8 6.3
1.900-1.770 0.0660 0.0720 0.995 99.9 6.4
1.770-1.670 0.0790 0.0870 0.993 99.7 5.8
1.670-1.590 0.0890 0.0970 0.993 99.8 6.2
1.590-1.510 0.1030 0.1120 0.992 99.7 6.4
1.510-1.450 0.1300 0.1420 0.989 99.8 6.4
1.450-1.390 0.1650 0.1810 0.982 99.9 6.0
1.390-1.340 0.2050 0.2240 0.977 99.8 6.1
1.340-1.290 0.2610 0.2850 0.963 99.9 6.2
1.290-1.250 0.3230 0.3530 0.953 99.8 6.2
1.250-1.220 0.4360 0.4810 0.915 99.7 5.7
1.220-1.180 0.5340 0.5880 0.880 99.6 5.7
1.180-1.150 0.6390 0.7020 0.840 99.2 5.8
1.150-1.120 0.7480 0.8430 0.708 85.3 4.5