Data quality metrics extracted from 7fxd.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": "689415772a3833d00a6d18922d9261d8",
  "space_group_name": "F 4 3 2",
  "unit_cell": {
    "a": 154.457,
    "b": 154.457,
    "c": 154.457,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.57,2.440],
    "number_observations": 223463,
    "number_observations_unique": 6315,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 31.020
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 35.386
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.500,2.440],
      "number_observations": 7133,
      "number_observations_unique": 450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.601
        },
        {
          "type": "R(meas)",
          "value": 1.654
        },
        {
          "type": "I/SigI",
          "value": 1.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.851
        },
        {
          "type": "CC(1/2)",
          "value": 0.758
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.500],
      "number_observations": 17106,
      "number_observations_unique": 444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.551
        },
        {
          "type": "R(meas)",
          "value": 1.571
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 38.527
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.570],
      "number_observations": 16754,
      "number_observations_unique": 423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.159
        },
        {
          "type": "R(meas)",
          "value": 1.174
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 39.608
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.650],
      "number_observations": 16372,
      "number_observations_unique": 424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.902
        },
        {
          "type": "R(meas)",
          "value": 0.914
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 38.613
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.730],
      "number_observations": 14631,
      "number_observations_unique": 393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.691
        },
        {
          "type": "R(meas)",
          "value": 0.701
        },
        {
          "type": "I/SigI",
          "value": 7.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 37.229
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.820],
      "number_observations": 15008,
      "number_observations_unique": 402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "R(meas)",
          "value": 0.543
        },
        {
          "type": "I/SigI",
          "value": 9.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 37.333
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.920],
      "number_observations": 14744,
      "number_observations_unique": 377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "I/SigI",
          "value": 12.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 39.109
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.030],
      "number_observations": 14521,
      "number_observations_unique": 372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 18.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 39.035
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.150],
      "number_observations": 13144,
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "R(meas)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 24.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 38.433
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.290],
      "number_observations": 12493,
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 36.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.529
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.450],
      "number_observations": 11802,
      "number_observations_unique": 327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 42.140
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 36.092
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.640],
      "number_observations": 11788,
      "number_observations_unique": 308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 48.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 38.273
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.860],
      "number_observations": 10740,
      "number_observations_unique": 289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 54.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 37.163
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.460,4.130],
      "number_observations": 9845,
      "number_observations_unique": 273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 69.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.062
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [4.880,4.460],
      "number_observations": 8787,
      "number_observations_unique": 257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 73.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 34.191
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.880],
      "number_observations": 8734,
      "number_observations_unique": 240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 73.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.392
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [6.300,5.460],
      "number_observations": 7134,
      "number_observations_unique": 209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 69.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 34.134
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.720,6.300],
      "number_observations": 5860,
      "number_observations_unique": 186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 72.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 31.505
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [10.920,7.720],
      "number_observations": 4599,
      "number_observations_unique": 154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 93.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.864
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [46.570,10.920],
      "number_observations": 2268,
      "number_observations_unique": 103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 79.620
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 22.019
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 46.570 46.570 2.570
High resolution limit [Å] 2.440 10.920 2.500
R(merge) 0.1130 0.0290 1.5510
R(meas) 0.1140 0.0300 1.5710
CC(1/2) 1.000 1.000 0.884
Completeness [%] 99.9 97.2 100.0
Multiplicity 35.4 22.0 38.5


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
46.570-10.920 0.0290 0.0300 1.000 97.2 22.0
10.920-7.720 0.0330 0.0340 1.000 100.0 29.9
7.720-6.300 0.0480 0.0490 1.000 100.0 31.5
6.300-5.460 0.0510 0.0520 0.999 100.0 34.1
5.460-4.880 0.0520 0.0530 1.000 100.0 36.4
4.880-4.460 0.0480 0.0490 1.000 100.0 34.2
4.460-4.130 0.0560 0.0570 1.000 100.0 37.1
4.130-3.860 0.0760 0.0770 0.999 100.0 37.2
3.860-3.640 0.0890 0.0900 0.999 100.0 38.3
3.640-3.450 0.1060 0.1070 0.999 99.7 37.1
3.450-3.290 0.1200 0.1220 0.999 100.0 36.5
3.290-3.150 0.1980 0.2010 0.998 100.0 38.4
3.150-3.030 0.2650 0.2690 0.996 100.0 39.0
3.030-2.920 0.4120 0.4180 0.994 100.0 39.1
2.920-2.820 0.5360 0.5430 0.988 100.0 37.3
2.820-2.730 0.6910 0.7010 0.973 100.0 37.2
2.730-2.650 0.9020 0.9140 0.968 100.0 38.6
2.650-2.570 1.1590 1.1740 0.928 100.0 39.6
2.570-2.500 1.5510 1.5710 0.884 100.0 38.5
2.500-2.440 1.6010 1.6540 0.758 100.0 15.9