Data quality metrics extracted from 7g12.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": "b5b3062fb95d83b4f7bb35b8e1160c2d",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 53.568,
    "b": 73.406,
    "c": 32.838,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.99997],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.703,1.640],
    "number_observations": 94906,
    "number_observations_unique": 16494,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.162
      },
      {
        "type": "R(meas)",
        "value": 0.179
      },
      {
        "type": "I/SigI",
        "value": 8.930
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 5.754
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.640],
      "number_observations": 7544,
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.800
        },
        {
          "type": "R(meas)",
          "value": 3.054
        },
        {
          "type": "I/SigI",
          "value": 0.920
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.350
        },
        {
          "type": "CC(1/2)",
          "value": 0.282
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 7098,
      "number_observations_unique": 1184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.641
        },
        {
          "type": "R(meas)",
          "value": 2.898
        },
        {
          "type": "I/SigI",
          "value": 1.050
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.995
        },
        {
          "type": "CC(1/2)",
          "value": 0.387
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.730],
      "number_observations": 6001,
      "number_observations_unique": 1097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.124
        },
        {
          "type": "R(meas)",
          "value": 2.353
        },
        {
          "type": "I/SigI",
          "value": 1.420
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.470
        },
        {
          "type": "CC(1/2)",
          "value": 0.579
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.780],
      "number_observations": 6732,
      "number_observations_unique": 1114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.268
        },
        {
          "type": "R(meas)",
          "value": 1.390
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.043
        },
        {
          "type": "CC(1/2)",
          "value": 0.702
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.830],
      "number_observations": 6504,
      "number_observations_unique": 1069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.786
        },
        {
          "type": "R(meas)",
          "value": 0.861
        },
        {
          "type": "I/SigI",
          "value": 3.470
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.084
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.890],
      "number_observations": 6128,
      "number_observations_unique": 1029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "R(meas)",
          "value": 0.599
        },
        {
          "type": "I/SigI",
          "value": 4.880
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.955
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 5714,
      "number_observations_unique": 1009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.423
        },
        {
          "type": "I/SigI",
          "value": 6.430
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.663
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.030],
      "number_observations": 5518,
      "number_observations_unique": 977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "R(meas)",
          "value": 0.360
        },
        {
          "type": "I/SigI",
          "value": 7.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.648
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.120],
      "number_observations": 5079,
      "number_observations_unique": 922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 8.980
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.509
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.210],
      "number_observations": 4910,
      "number_observations_unique": 890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 9.710
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.517
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.320],
      "number_observations": 4209,
      "number_observations_unique": 844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 10.560
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.987
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.440],
      "number_observations": 4529,
      "number_observations_unique": 821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 12.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.516
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.590],
      "number_observations": 4799,
      "number_observations_unique": 753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.259
        },
        {
          "type": "I/SigI",
          "value": 14.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.373
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.770],
      "number_observations": 4500,
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 15.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.173
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.990],
      "number_observations": 4007,
      "number_observations_unique": 658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 18.050
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.090
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.280],
      "number_observations": 3335,
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 20.340
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.540
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.230,3.670],
      "number_observations": 2802,
      "number_observations_unique": 541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 20.840
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.179
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [5.190,4.230],
      "number_observations": 2264,
      "number_observations_unique": 463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 23.000
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.890
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [7.330,5.190],
      "number_observations": 2116,
      "number_observations_unique": 372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 23.360
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.688
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [36.703,7.330],
      "number_observations": 1117,
      "number_observations_unique": 232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 22.880
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.815
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 36.703 36.703 1.730
High resolution limit [Å] 1.640 7.330 1.680
R(merge) 0.1620 0.0520 2.6410
R(meas) 0.1790 0.0580 2.8980
CC(1/2) 0.995 0.998 0.387
Completeness [%] 99.6 97.9 98.9
Multiplicity 5.8 4.8 6.0


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
36.703-7.330 0.0520 0.0580 0.998 97.9 4.8
7.330-5.190 0.0600 0.0660 0.996 99.5 5.7
5.190-4.230 0.0600 0.0680 0.994 98.9 4.9
4.230-3.670 0.0730 0.0810 0.993 99.8 5.2
3.670-3.280 0.0830 0.0910 0.994 99.7 5.5
3.280-2.990 0.1290 0.1410 0.989 99.7 7.1
2.990-2.770 0.1660 0.1820 0.984 100.0 6.2
2.770-2.590 0.2370 0.2590 0.981 100.0 6.4
2.590-2.440 0.2690 0.2970 0.979 99.8 5.5
2.440-2.320 0.2750 0.3080 0.970 99.3 5.0
2.320-2.210 0.2900 0.3210 0.982 99.3 5.5
2.210-2.120 0.2550 0.2820 0.981 99.6 5.5
2.120-2.030 0.3260 0.3600 0.974 99.9 5.6
2.030-1.960 0.3840 0.4230 0.956 99.7 5.7
1.960-1.890 0.5460 0.5990 0.951 100.0 6.0
1.890-1.830 0.7860 0.8610 0.886 99.8 7.1
1.830-1.780 1.2680 1.3900 0.702 99.6 6.0
1.780-1.730 2.1240 2.3530 0.579 99.2 5.5
1.730-1.680 2.6410 2.8980 0.387 98.9 6.0
1.680-1.640 2.8000 3.0540 0.282 99.9 6.4