Data quality metrics extracted from 7g3e.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": "9f37cb694a9b0f1f87c3c1ff9392da2f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 83.939,
    "b": 91.590,
    "c": 120.062,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00002],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [61.88,1.760],
    "number_observations": 676668,
    "number_observations_unique": 92319,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "R(meas)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 17.010
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.330
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.760],
      "number_observations": 51041,
      "number_observations_unique": 6749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.419
        },
        {
          "type": "R(meas)",
          "value": 1.522
        },
        {
          "type": "I/SigI",
          "value": 1.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.563
        },
        {
          "type": "CC(1/2)",
          "value": 0.530
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.810],
      "number_observations": 49090,
      "number_observations_unique": 6591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.080
        },
        {
          "type": "R(meas)",
          "value": 1.160
        },
        {
          "type": "I/SigI",
          "value": 1.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.448
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.860],
      "number_observations": 46435,
      "number_observations_unique": 6423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.805
        },
        {
          "type": "R(meas)",
          "value": 0.866
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.229
        },
        {
          "type": "CC(1/2)",
          "value": 0.788
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.910],
      "number_observations": 42698,
      "number_observations_unique": 6188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.587
        },
        {
          "type": "R(meas)",
          "value": 0.635
        },
        {
          "type": "I/SigI",
          "value": 3.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.970],
      "number_observations": 46196,
      "number_observations_unique": 6062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "R(meas)",
          "value": 0.452
        },
        {
          "type": "I/SigI",
          "value": 4.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.621
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.030],
      "number_observations": 45176,
      "number_observations_unique": 5861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 6.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.708
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.100],
      "number_observations": 42976,
      "number_observations_unique": 5609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 8.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.662
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.180],
      "number_observations": 41498,
      "number_observations_unique": 5452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 10.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.612
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.270],
      "number_observations": 38769,
      "number_observations_unique": 5201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 12.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.454
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.370],
      "number_observations": 34838,
      "number_observations_unique": 5023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 14.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.936
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 35577,
      "number_observations_unique": 4775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 19.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.451
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.620],
      "number_observations": 34569,
      "number_observations_unique": 4491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 24.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.697
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.780],
      "number_observations": 31943,
      "number_observations_unique": 4263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 29.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.493
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.970],
      "number_observations": 28963,
      "number_observations_unique": 3975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 34.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.286
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.210],
      "number_observations": 24253,
      "number_observations_unique": 3659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 39.820
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.628
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.520],
      "number_observations": 22700,
      "number_observations_unique": 3327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 45.530
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.823
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.540,3.940],
      "number_observations": 21481,
      "number_observations_unique": 2964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 51.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.247
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.570,4.540],
      "number_observations": 17792,
      "number_observations_unique": 2534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 51.630
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.021
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.870,5.570],
      "number_observations": 12530,
      "number_observations_unique": 1993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 49.160
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.287
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [72.820,7.870],
      "number_observations": 8143,
      "number_observations_unique": 1179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 56.620
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.907
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 61.880 72.820 1.860
High resolution limit [Å] 1.760 7.870 1.810
R(merge) 0.0570 0.0240 1.0800
R(meas) 0.0620 0.0260 1.1600
CC(1/2) 0.999 0.999 0.687
Completeness [%] 100.0 99.5 100.0
Multiplicity 7.3 6.9 7.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
72.820-7.870 0.0240 0.0260 0.999 99.5 6.9
7.870-5.570 0.0270 0.0300 0.999 99.8 6.3
5.570-4.540 0.0280 0.0300 0.999 99.9 7.0
4.540-3.940 0.0290 0.0310 0.999 100.0 7.2
3.940-3.520 0.0330 0.0360 0.999 99.9 6.8
3.520-3.210 0.0390 0.0420 0.999 99.9 6.6
3.210-2.970 0.0480 0.0520 0.999 99.9 7.3
2.970-2.780 0.0610 0.0660 0.998 100.0 7.5
2.780-2.620 0.0750 0.0810 0.997 100.0 7.7
2.620-2.490 0.0960 0.1030 0.996 100.0 7.5
2.490-2.370 0.1190 0.1290 0.993 100.0 6.9
2.370-2.270 0.1460 0.1570 0.990 100.0 7.5
2.270-2.180 0.1880 0.2020 0.985 100.0 7.6
2.180-2.100 0.2390 0.2560 0.977 100.0 7.7
2.100-2.030 0.3160 0.3380 0.962 100.0 7.7
2.030-1.970 0.4220 0.4520 0.935 100.0 7.6
1.970-1.910 0.5870 0.6350 0.861 100.0 6.9
1.910-1.860 0.8050 0.8660 0.788 100.0 7.2
1.860-1.810 1.0800 1.1600 0.687 100.0 7.4
1.810-1.760 1.4190 1.5220 0.530 100.0 7.6