Data quality metrics extracted from 8dao.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": "0b203b981abd747799a33c72a84f71e8",
  "space_group_name": "P 41 2 2",
  "unit_cell": {
    "a": 100.368,
    "b": 100.368,
    "c": 229.939,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.800],
    "number_observations": 309440,
    "number_observations_unique": 29592,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.179
      },
      {
        "type": "R(meas)",
        "value": 0.188
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 2.900
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 10.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 1384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.410
        },
        {
          "type": "R(meas)",
          "value": 1.482
        },
        {
          "type": "R(pim)",
          "value": 0.439
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.406
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 1402,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.280
        },
        {
          "type": "R(meas)",
          "value": 1.345
        },
        {
          "type": "R(pim)",
          "value": 0.397
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.520
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 1421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.178
        },
        {
          "type": "R(meas)",
          "value": 1.238
        },
        {
          "type": "R(pim)",
          "value": 0.366
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.548
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.960],
      "number_observations_unique": 1384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.947
        },
        {
          "type": "R(meas)",
          "value": 0.995
        },
        {
          "type": "R(pim)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.681
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.020],
      "number_observations_unique": 1450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.810
        },
        {
          "type": "R(meas)",
          "value": 0.853
        },
        {
          "type": "R(pim)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.774
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.080],
      "number_observations_unique": 1449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.675
        },
        {
          "type": "R(meas)",
          "value": 0.711
        },
        {
          "type": "R(pim)",
          "value": 0.214
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.821
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.150],
      "number_observations_unique": 1446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.588
        },
        {
          "type": "R(meas)",
          "value": 0.620
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.856
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.230],
      "number_observations_unique": 1461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "R(pim)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.320],
      "number_observations_unique": 1464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(meas)",
          "value": 0.419
        },
        {
          "type": "R(pim)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.420],
      "number_observations_unique": 1475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "R(meas)",
          "value": 0.336
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.530],
      "number_observations_unique": 1493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.278
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.650],
      "number_observations_unique": 1468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.800],
      "number_observations_unique": 1490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.970],
      "number_observations_unique": 1505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.440,4.180],
      "number_observations_unique": 1482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.440],
      "number_observations_unique": 1522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.270,4.790],
      "number_observations_unique": 1516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.270],
      "number_observations_unique": 1524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.030],
      "number_observations_unique": 1555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.590],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.900
High resolution limit [Å] 2.800 7.590 2.850
R(merge) 0.1790 0.0640 1.2800
R(meas) 0.1880 0.0670 1.3450
R(pim) 0.0560 0.0190 0.3970
CC(1/2) - 0.999 0.520
Completeness [%] 98.9 100.0 96.0
Multiplicity 10.5 12.1 10.1


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.590 0.0640 0.0670 0.0190 0.999 100.0 12.1
7.590-6.030 0.0960 0.1010 0.0310 0.996 99.6 10.3
6.030-5.270 0.1100 0.1150 0.0330 0.995 99.8 11.8
5.270-4.790 0.1060 0.1110 0.0310 0.996 100.0 12.1
4.790-4.440 0.1140 0.1190 0.0340 0.996 100.0 12.1
4.440-4.180 0.1280 0.1340 0.0390 0.994 100.0 12.0
4.180-3.970 0.1550 0.1620 0.0470 0.993 100.0 11.5
3.970-3.800 0.1940 0.2060 0.0670 0.982 99.5 9.1
3.800-3.650 0.2340 0.2490 0.0830 0.976 99.8 8.7
3.650-3.530 0.2630 0.2780 0.0870 0.972 99.8 9.6
3.530-3.420 0.3180 0.3360 0.1040 0.955 99.9 9.8
3.420-3.320 0.3970 0.4190 0.1290 0.967 99.8 9.9
3.320-3.230 0.4840 0.5100 0.1550 0.903 99.4 10.0
3.230-3.150 0.5880 0.6200 0.1880 0.856 99.1 9.9
3.150-3.080 0.6750 0.7110 0.2140 0.821 97.8 9.9
3.080-3.020 0.8100 0.8530 0.2560 0.774 97.8 9.8
3.020-2.960 0.9470 0.9950 0.2940 0.681 97.5 10.0
2.960-2.900 1.1780 1.2380 0.3660 0.548 95.1 10.0
2.900-2.850 1.2800 1.3450 0.3970 0.520 96.0 10.1
2.850-2.800 1.4100 1.4820 0.4390 0.406 95.9 9.9