Data quality metrics extracted from 6dgm.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": "927dc7a150efcf4391d146c13587a591",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 74.65,
    "b": 82.97,
    "c": 130.36,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.532,1.490],
    "number_observations_unique": 127541,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 14.230
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 6.488
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.530,1.490],
      "number_observations_unique": 7144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.143
        },
        {
          "type": "R(meas)",
          "value": 1.281
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 73.400
        },
        {
          "type": "Redundancy",
          "value": 4.963
        },
        {
          "type": "CC(1/2)",
          "value": 0.496
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.530],
      "number_observations_unique": 8150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.944
        },
        {
          "type": "R(meas)",
          "value": 1.048
        },
        {
          "type": "I/SigI",
          "value": 1.590
        },
        {
          "type": "Completeness",
          "value": 86.400
        },
        {
          "type": "Redundancy",
          "value": 5.395
        },
        {
          "type": "CC(1/2)",
          "value": 0.630
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.570],
      "number_observations_unique": 8936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.832
        },
        {
          "type": "R(meas)",
          "value": 0.904
        },
        {
          "type": "I/SigI",
          "value": 2.140
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 6.477
        },
        {
          "type": "CC(1/2)",
          "value": 0.781
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.620],
      "number_observations_unique": 8866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.684
        },
        {
          "type": "R(meas)",
          "value": 0.739
        },
        {
          "type": "I/SigI",
          "value": 2.780
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.885
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.670],
      "number_observations_unique": 8585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.561
        },
        {
          "type": "R(meas)",
          "value": 0.607
        },
        {
          "type": "I/SigI",
          "value": 3.410
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.780
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.720],
      "number_observations_unique": 8282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "R(meas)",
          "value": 0.484
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 6.626
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.780],
      "number_observations_unique": 8027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.370
        },
        {
          "type": "I/SigI",
          "value": 5.290
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.421
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.850],
      "number_observations_unique": 7767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "R(meas)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 7.360
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.929
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.920],
      "number_observations_unique": 7449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 9.920
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.849
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.010],
      "number_observations_unique": 7155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 12.610
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.683
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.110],
      "number_observations_unique": 6732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 14.560
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.320
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.220],
      "number_observations_unique": 6465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 17.920
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.948
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.360],
      "number_observations_unique": 6080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 20.110
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.844
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.520],
      "number_observations_unique": 5709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 24.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.631
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.720],
      "number_observations_unique": 5187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 29.260
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 6.480
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.330,2.980],
      "number_observations_unique": 4757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 38.070
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.868
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.330],
      "number_observations_unique": 4235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 47.130
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.551
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.710,3.850],
      "number_observations_unique": 3563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 51.580
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.309
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.660,4.710],
      "number_observations_unique": 2842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 49.680
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.550
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [39.532,6.660],
      "number_observations_unique": 1610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 55.960
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 6.067
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.532 39.532 1.570
High resolution limit [Å] 1.490 6.660 1.530
R(merge) 0.0800 0.0200 0.9440
R(meas) 0.0860 0.0220 1.0480
CC(1/2) 0.999 1.000 0.630
Completeness [%] 96.3 97.3 86.4
Multiplicity 6.5 7.1 5.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
39.532-6.660 0.0200 0.0220 1.000 97.3 7.1
6.660-4.710 0.0290 0.0310 0.999 99.9 6.6
4.710-3.850 0.0270 0.0300 0.999 98.6 6.3
3.850-3.330 0.0330 0.0360 0.999 99.6 6.6
3.330-2.980 0.0430 0.0470 0.999 99.8 6.9
2.980-2.720 0.0540 0.0590 0.998 98.9 6.5
2.720-2.520 0.0690 0.0750 0.998 99.9 6.6
2.520-2.360 0.0870 0.0940 0.996 99.6 6.8
2.360-2.220 0.1000 0.1080 0.996 99.7 6.9
2.220-2.110 0.1150 0.1260 0.993 98.6 6.3
2.110-2.010 0.1430 0.1550 0.991 99.5 6.7
2.010-1.920 0.1850 0.2000 0.987 99.6 6.8
1.920-1.850 0.2570 0.2770 0.978 99.2 6.9
1.850-1.780 0.3400 0.3700 0.951 98.8 6.4
1.780-1.720 0.4460 0.4840 0.931 98.9 6.6
1.720-1.670 0.5610 0.6070 0.900 99.2 6.8
1.670-1.620 0.6840 0.7390 0.864 98.7 6.9
1.620-1.570 0.8320 0.9040 0.781 97.4 6.5
1.570-1.530 0.9440 1.0480 0.630 86.4 5.4
1.530-1.490 1.1430 1.2810 0.496 73.4 5.0