Data quality metrics extracted from 5shq.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": "44c0c63162678f875cef89eb21130fc8",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 135.136,
    "b": 135.136,
    "c": 234.100,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.89,2.080],
    "number_observations": 275255,
    "number_observations_unique": 94768,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 12.050
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 2.905
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.130,2.080],
      "number_observations": 19693,
      "number_observations_unique": 6958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.926
        },
        {
          "type": "R(meas)",
          "value": 1.133
        },
        {
          "type": "I/SigI",
          "value": 1.320
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.830
        },
        {
          "type": "CC(1/2)",
          "value": 0.426
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.130],
      "number_observations": 19711,
      "number_observations_unique": 6893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.683
        },
        {
          "type": "R(meas)",
          "value": 0.833
        },
        {
          "type": "I/SigI",
          "value": 1.860
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.860
        },
        {
          "type": "CC(1/2)",
          "value": 0.605
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "number_observations": 19197,
      "number_observations_unique": 6702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.603
        },
        {
          "type": "R(meas)",
          "value": 0.735
        },
        {
          "type": "I/SigI",
          "value": 2.140
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.864
        },
        {
          "type": "CC(1/2)",
          "value": 0.667
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.260],
      "number_observations": 18844,
      "number_observations_unique": 6530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "R(meas)",
          "value": 0.574
        },
        {
          "type": "I/SigI",
          "value": 2.720
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 2.886
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.330],
      "number_observations": 18279,
      "number_observations_unique": 6319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 3.350
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.893
        },
        {
          "type": "CC(1/2)",
          "value": 0.837
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.400],
      "number_observations": 17649,
      "number_observations_unique": 6075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.377
        },
        {
          "type": "I/SigI",
          "value": 4.090
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.905
        },
        {
          "type": "CC(1/2)",
          "value": 0.887
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.490],
      "number_observations": 16920,
      "number_observations_unique": 5818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "R(meas)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 5.260
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.908
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations": 16748,
      "number_observations_unique": 5731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 6.760
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.922
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.690],
      "number_observations": 15715,
      "number_observations_unique": 5365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 8.060
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.929
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.800],
      "number_observations": 15283,
      "number_observations_unique": 5221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 9.960
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.927
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.940],
      "number_observations": 14295,
      "number_observations_unique": 4879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 12.610
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 2.930
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.100],
      "number_observations": 13757,
      "number_observations_unique": 4674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 16.390
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 2.943
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.290],
      "number_observations": 12789,
      "number_observations_unique": 4351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 22.020
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 2.939
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.520],
      "number_observations": 11835,
      "number_observations_unique": 4031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 26.630
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.936
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.800],
      "number_observations": 10956,
      "number_observations_unique": 3736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 31.160
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.933
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.160],
      "number_observations": 9734,
      "number_observations_unique": 3308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 34.430
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.943
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.650],
      "number_observations": 8732,
      "number_observations_unique": 2957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 36.250
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.953
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.580,5.370],
      "number_observations": 7299,
      "number_observations_unique": 2470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 35.390
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.955
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [9.300,6.580],
      "number_observations": 5510,
      "number_observations_unique": 1875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 40.280
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 2.939
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [34.920,9.300],
      "number_observations": 2309,
      "number_observations_unique": 875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 40.840
        },
        {
          "type": "Completeness",
          "value": 80.500
        },
        {
          "type": "Redundancy",
          "value": 2.639
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 34.890 34.920 2.190
High resolution limit [Å] 2.080 9.300 2.130
R(merge) 0.0640 0.0200 0.6830
R(meas) 0.0780 0.0260 0.8330
CC(1/2) 0.998 0.999 0.605
Completeness [%] 99.0 80.5 99.6
Multiplicity 2.9 2.6 2.9


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
34.920-9.300 0.0200 0.0260 0.999 80.5 2.6
9.300-6.580 0.0220 0.0270 0.999 96.5 2.9
6.580-5.370 0.0260 0.0320 0.998 97.2 3.0
5.370-4.650 0.0260 0.0310 0.998 97.7 3.0
4.650-4.160 0.0270 0.0330 0.998 98.4 2.9
4.160-3.800 0.0290 0.0360 0.998 98.5 2.9
3.800-3.520 0.0360 0.0430 0.997 98.7 2.9
3.520-3.290 0.0450 0.0550 0.997 99.2 2.9
3.290-3.100 0.0640 0.0780 0.993 99.1 2.9
3.100-2.940 0.0900 0.1090 0.988 99.2 2.9
2.940-2.800 0.1170 0.1420 0.982 99.5 2.9
2.800-2.690 0.1490 0.1800 0.969 99.5 2.9
2.690-2.580 0.1780 0.2170 0.956 99.7 2.9
2.580-2.490 0.2350 0.2860 0.931 99.5 2.9
2.490-2.400 0.3100 0.3770 0.887 99.7 2.9
2.400-2.330 0.3790 0.4620 0.837 99.7 2.9
2.330-2.260 0.4720 0.5740 0.774 99.6 2.9
2.260-2.190 0.6030 0.7350 0.667 99.7 2.9
2.190-2.130 0.6830 0.8330 0.605 99.6 2.9
2.130-2.080 0.9260 1.1330 0.426 99.6 2.8