Data quality metrics extracted from 5ih6.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": "101689e71233c1d9692feae68b580352",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 65.72,
    "b": 65.72,
    "c": 151.72,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.76995],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.8,2.300],
    "number_observations": 243801,
    "number_observations_unique": 17269,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "R(meas)",
        "value": 0.119
      },
      {
        "type": "I/SigI",
        "value": 12.490
      },
      {
        "type": "Completeness",
        "value": 98.300
      },
      {
        "type": "Redundancy",
        "value": 14.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.360,2.300],
      "number_observations": 7992,
      "number_observations_unique": 1131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.481
        },
        {
          "type": "R(meas)",
          "value": 1.597
        },
        {
          "type": "I/SigI",
          "value": 1.070
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.232
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.360],
      "number_observations": 11343,
      "number_observations_unique": 1205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.351
        },
        {
          "type": "R(meas)",
          "value": 1.430
        },
        {
          "type": "I/SigI",
          "value": 1.450
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.401
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations": 14021,
      "number_observations_unique": 1144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.388
        },
        {
          "type": "R(meas)",
          "value": 1.449
        },
        {
          "type": "I/SigI",
          "value": 1.680
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.464
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.490],
      "number_observations": 17458,
      "number_observations_unique": 1137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.282
        },
        {
          "type": "R(meas)",
          "value": 1.326
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.791
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.570],
      "number_observations": 17387,
      "number_observations_unique": 1144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.114
        },
        {
          "type": "R(meas)",
          "value": 1.153
        },
        {
          "type": "I/SigI",
          "value": 2.640
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.660],
      "number_observations": 16688,
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.821
        },
        {
          "type": "R(meas)",
          "value": 0.851
        },
        {
          "type": "I/SigI",
          "value": 3.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.750],
      "number_observations": 15926,
      "number_observations_unique": 1073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.673
        },
        {
          "type": "R(meas)",
          "value": 0.697
        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.850],
      "number_observations": 16140,
      "number_observations_unique": 1009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "R(meas)",
          "value": 0.554
        },
        {
          "type": "I/SigI",
          "value": 5.880
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.970],
      "number_observations": 15468,
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.397
        },
        {
          "type": "I/SigI",
          "value": 7.630
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.100],
      "number_observations": 14525,
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "I/SigI",
          "value": 10.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.250],
      "number_observations": 13733,
      "number_observations_unique": 903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 13.690
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.430],
      "number_observations": 14023,
      "number_observations_unique": 868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 16.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.640],
      "number_observations": 12515,
      "number_observations_unique": 808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 20.210
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.890],
      "number_observations": 11110,
      "number_observations_unique": 749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 27.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.200],
      "number_observations": 10987,
      "number_observations_unique": 708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 32.870
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.600],
      "number_observations": 10155,
      "number_observations_unique": 649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 34.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [5.940,5.140],
      "number_observations": 8427,
      "number_observations_unique": 577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 33.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.270,5.940],
      "number_observations": 7247,
      "number_observations_unique": 489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 36.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [10.290,7.270],
      "number_observations": 5644,
      "number_observations_unique": 391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 42.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [37.8,10.290],
      "number_observations": 3012,
      "number_observations_unique": 239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 42.960
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 37.800 37.800 2.420
High resolution limit [Å] 2.300 10.290 2.360
R(merge) 0.1150 0.0470 1.3510
R(meas) 0.1190 0.0490 1.4300
CC(1/2) 0.999 0.999 0.401
Completeness [%] 98.3 97.6 95.6
Multiplicity 14.1 - -


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
37.800-10.290 0.0470 0.0490 0.999 97.6 -
10.290-7.270 0.0450 0.0470 0.999 100.0 -
7.270-5.940 0.0620 0.0640 0.999 100.0 -
5.940-5.140 0.0710 0.0740 0.998 100.0 -
5.140-4.600 0.0680 0.0700 1.000 100.0 -
4.600-4.200 0.0710 0.0740 0.999 100.0 -
4.200-3.890 0.0820 0.0850 0.999 100.0 -
3.890-3.640 0.1320 0.1370 0.998 99.9 -
3.640-3.430 0.1490 0.1550 0.998 100.0 -
3.430-3.250 0.1820 0.1880 0.998 99.9 -
3.250-3.100 0.2710 0.2800 0.995 100.0 -
3.100-2.970 0.3840 0.3970 0.995 99.9 -
2.970-2.850 0.5360 0.5540 0.990 99.8 -
2.850-2.750 0.6730 0.6970 0.985 99.7 -
2.750-2.660 0.8210 0.8510 0.980 99.7 -
2.660-2.570 1.1140 1.1530 0.918 99.4 -
2.570-2.490 1.2820 1.3260 0.791 97.7 -
2.490-2.420 1.3880 1.4490 0.464 96.5 -
2.420-2.360 1.3510 1.4300 0.401 95.6 -
2.360-2.300 1.4810 1.5970 0.232 88.8 7.1