Data quality metrics extracted from 6s9n.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": "f284a649263bc184f62633d3e58d1fe5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 55.26,
    "b": 85.50,
    "c": 194.03,
    "alpha": 90.00,
    "beta": 96.33,
    "gamma": 90.00
  },
  "wavelengths": [1.00004],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.610,2.100],
    "number_observations": 557469,
    "number_observations_unique": 199596,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.213
      },
      {
        "type": "R(meas)",
        "value": 0.264
      },
      {
        "type": "I/SigI",
        "value": 4.890
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 2.793
      },
      {
        "type": "CC(1/2)",
        "value": 0.972
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.150,2.100],
      "number_observations": 34129,
      "number_observations_unique": 14371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.998
        },
        {
          "type": "R(meas)",
          "value": 1.252
        },
        {
          "type": "I/SigI",
          "value": 0.960
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 2.375
        },
        {
          "type": "CC(1/2)",
          "value": 0.507
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.150],
      "number_observations": 36709,
      "number_observations_unique": 14496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.864
        },
        {
          "type": "R(meas)",
          "value": 1.072
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.532
        },
        {
          "type": "CC(1/2)",
          "value": 0.617
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
      "number_observations": 40623,
      "number_observations_unique": 14188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.801
        },
        {
          "type": "R(meas)",
          "value": 0.975
        },
        {
          "type": "I/SigI",
          "value": 1.430
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.863
        },
        {
          "type": "CC(1/2)",
          "value": 0.675
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.280],
      "number_observations": 39482,
      "number_observations_unique": 13798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.654
        },
        {
          "type": "R(meas)",
          "value": 0.797
        },
        {
          "type": "I/SigI",
          "value": 1.740
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.861
        },
        {
          "type": "CC(1/2)",
          "value": 0.746
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.350],
      "number_observations": 38770,
      "number_observations_unique": 13542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.541
        },
        {
          "type": "R(meas)",
          "value": 0.660
        },
        {
          "type": "I/SigI",
          "value": 2.110
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.863
        },
        {
          "type": "CC(1/2)",
          "value": 0.798
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.420],
      "number_observations": 36837,
      "number_observations_unique": 12859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "R(meas)",
          "value": 0.572
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.865
        },
        {
          "type": "CC(1/2)",
          "value": 0.862
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.510],
      "number_observations": 35607,
      "number_observations_unique": 12424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "R(meas)",
          "value": 0.532
        },
        {
          "type": "I/SigI",
          "value": 2.620
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.866
        },
        {
          "type": "CC(1/2)",
          "value": 0.854
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.600],
      "number_observations": 34331,
      "number_observations_unique": 11842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "R(meas)",
          "value": 0.520
        },
        {
          "type": "I/SigI",
          "value": 2.830
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.899
        },
        {
          "type": "CC(1/2)",
          "value": 0.851
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.710],
      "number_observations": 32543,
      "number_observations_unique": 11386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.420
        },
        {
          "type": "I/SigI",
          "value": 3.400
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 2.858
        },
        {
          "type": "CC(1/2)",
          "value": 0.897
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.830],
      "number_observations": 30273,
      "number_observations_unique": 10636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 4.040
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 2.846
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.970],
      "number_observations": 28929,
      "number_observations_unique": 10160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 4.850
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 2.847
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.130],
      "number_observations": 27400,
      "number_observations_unique": 9739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.290
        },
        {
          "type": "I/SigI",
          "value": 6.040
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.813
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.320],
      "number_observations": 25127,
      "number_observations_unique": 9084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 7.370
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.766
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.550],
      "number_observations": 22137,
      "number_observations_unique": 8330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 9.330
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 2.658
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.830],
      "number_observations": 18102,
      "number_observations_unique": 7520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 10.710
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 2.407
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.200],
      "number_observations": 21763,
      "number_observations_unique": 7180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 14.200
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.031
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [5.420,4.700],
      "number_observations": 19587,
      "number_observations_unique": 6398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 12.480
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.061
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [6.640,5.420],
      "number_observations": 16459,
      "number_observations_unique": 5384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 11.710
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.057
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [9.390,6.640],
      "number_observations": 12452,
      "number_observations_unique": 4126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 16.860
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.018
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [45.610,9.390],
      "number_observations": 6209,
      "number_observations_unique": 2133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 21.070
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 2.911
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 45.610 45.610 2.210
High resolution limit [Å] 2.100 9.390 2.150
R(merge) 0.2130 0.0540 0.8640
R(meas) 0.2640 0.0660 1.0720
CC(1/2) 0.972 0.994 0.617
Completeness [%] 96.8 93.2 96.8
Multiplicity 2.8 2.9 2.5


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
45.610-9.390 0.0540 0.0660 0.994 93.2 2.9
9.390-6.640 0.0670 0.0830 0.993 97.5 3.0
6.640-5.420 0.1270 0.1580 0.966 98.7 4.1
5.420-4.700 0.1240 0.1540 0.969 98.9 4.1
4.700-4.200 0.1060 0.1310 0.973 98.0 3.0
4.200-3.830 0.1240 0.1580 0.956 92.4 2.4
3.830-3.550 0.1560 0.1980 0.940 94.8 2.7
3.550-3.320 0.1970 0.2470 0.928 96.1 2.8
3.320-3.130 0.2320 0.2900 0.929 96.1 2.8
3.130-2.970 0.2670 0.3300 0.922 95.9 2.8
2.970-2.830 0.2900 0.3580 0.913 95.2 2.8
2.830-2.710 0.3420 0.4200 0.897 96.7 2.9
2.710-2.600 0.4250 0.5200 0.851 97.5 2.9
2.600-2.510 0.4350 0.5320 0.854 97.9 2.9
2.510-2.420 0.4670 0.5720 0.862 97.7 2.9
2.420-2.350 0.5410 0.6600 0.798 98.7 2.9
2.350-2.280 0.6540 0.7970 0.746 98.7 2.9
2.280-2.210 0.8010 0.9750 0.675 98.9 2.9
2.210-2.150 0.8640 1.0720 0.617 96.8 2.5
2.150-2.100 0.9980 1.2520 0.507 94.3 2.4