Data quality metrics extracted from 5qu3.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": "d014bcb3b8bdedee04650091ec7e4d2f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 29.453,
    "b": 55.723,
    "c": 39.924,
    "alpha": 90.0,
    "beta": 98.7,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [32.230,1.020],
    "number_observations": 288226,
    "number_observations_unique": 59526,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "R(meas)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 9.880
      },
      {
        "type": "Completeness",
        "value": 91.800
      },
      {
        "type": "Redundancy",
        "value": 4.84
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.050,1.020],
      "number_observations": 14218,
      "number_observations_unique": 3513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.718
        },
        {
          "type": "R(meas)",
          "value": 4.264
        },
        {
          "type": "I/SigI",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 73.400
        },
        {
          "type": "Redundancy",
          "value": 4.047
        },
        {
          "type": "CC(1/2)",
          "value": 0.181
        }
      ]
    },
    {
      "resolution_limits": [1.080,1.050],
      "number_observations": 19330,
      "number_observations_unique": 3904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.750
        },
        {
          "type": "R(meas)",
          "value": 3.073
        },
        {
          "type": "I/SigI",
          "value": 0.510
        },
        {
          "type": "Completeness",
          "value": 84.300
        },
        {
          "type": "Redundancy",
          "value": 4.951
        },
        {
          "type": "CC(1/2)",
          "value": 0.408
        }
      ]
    },
    {
      "resolution_limits": [1.110,1.080],
      "number_observations": 19099,
      "number_observations_unique": 3915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.777
        },
        {
          "type": "R(meas)",
          "value": 1.990
        },
        {
          "type": "I/SigI",
          "value": 0.810
        },
        {
          "type": "Completeness",
          "value": 86.000
        },
        {
          "type": "Redundancy",
          "value": 4.878
        },
        {
          "type": "CC(1/2)",
          "value": 0.576
        }
      ]
    },
    {
      "resolution_limits": [1.140,1.110],
      "number_observations": 17532,
      "number_observations_unique": 3844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.066
        },
        {
          "type": "R(meas)",
          "value": 1.203
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 87.200
        },
        {
          "type": "Redundancy",
          "value": 4.561
        },
        {
          "type": "CC(1/2)",
          "value": 0.772
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.140],
      "number_observations": 19253,
      "number_observations_unique": 3805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.756
        },
        {
          "type": "R(meas)",
          "value": 0.844
        },
        {
          "type": "I/SigI",
          "value": 1.990
        },
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 5.060
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [1.220,1.180],
      "number_observations": 18537,
      "number_observations_unique": 3714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.625
        },
        {
          "type": "R(meas)",
          "value": 0.699
        },
        {
          "type": "I/SigI",
          "value": 2.350
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 4.991
        },
        {
          "type": "CC(1/2)",
          "value": 0.904
        }
      ]
    },
    {
      "resolution_limits": [1.270,1.220],
      "number_observations": 17674,
      "number_observations_unique": 3709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "R(meas)",
          "value": 0.524
        },
        {
          "type": "I/SigI",
          "value": 3.050
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 4.765
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [1.320,1.270],
      "number_observations": 17352,
      "number_observations_unique": 3585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "R(meas)",
          "value": 0.389
        },
        {
          "type": "I/SigI",
          "value": 3.940
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 4.840
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [1.380,1.320],
      "number_observations": 17972,
      "number_observations_unique": 3505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 5.430
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 5.128
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [1.440,1.380],
      "number_observations": 17230,
      "number_observations_unique": 3391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 7.410
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 5.081
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [1.520,1.440],
      "number_observations": 15776,
      "number_observations_unique": 3256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 9.530
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 4.845
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.520],
      "number_observations": 15257,
      "number_observations_unique": 3094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 12.630
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 4.931
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [1.720,1.610],
      "number_observations": 15229,
      "number_observations_unique": 2932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 15.990
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.194
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.720],
      "number_observations": 13652,
      "number_observations_unique": 2720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 20.200
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 5.019
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.860],
      "number_observations": 11489,
      "number_observations_unique": 2511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 24.320
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.575
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.040],
      "number_observations": 10440,
      "number_observations_unique": 2312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 27.950
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.516
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.280],
      "number_observations": 9963,
      "number_observations_unique": 2011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 31.460
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.954
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.630],
      "number_observations": 8223,
      "number_observations_unique": 1713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 33.050
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.560,3.230],
      "number_observations": 6014,
      "number_observations_unique": 1342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 33.970
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.481
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [32.230,4.560],
      "number_observations": 3986,
      "number_observations_unique": 750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 37.300
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.315
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 32.230 32.230 1.080
High resolution limit [Å] 1.020 4.560 1.050
R(merge) 0.0490 0.0270 2.7500
R(meas) 0.0540 0.0300 3.0730
CC(1/2) 0.999 0.998 0.408
Completeness [%] 91.8 98.2 84.3
Multiplicity 4.8 5.3 5.0


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
32.230-4.560 0.0270 0.0300 0.998 98.2 5.3
4.560-3.230 0.0310 0.0350 0.999 98.7 4.5
3.230-2.630 0.0360 0.0410 0.998 99.0 4.8
2.630-2.280 0.0420 0.0470 0.998 98.8 5.0
2.280-2.040 0.0460 0.0520 0.997 98.5 4.5
2.040-1.860 0.0520 0.0590 0.997 98.4 4.6
1.860-1.720 0.0660 0.0740 0.997 98.4 5.0
1.720-1.610 0.0860 0.0960 0.995 98.0 5.2
1.610-1.520 0.1060 0.1190 0.993 97.6 4.9
1.520-1.440 0.1370 0.1530 0.991 97.3 4.8
1.440-1.380 0.1890 0.2110 0.987 96.7 6.1
1.380-1.320 0.2650 0.2950 0.976 94.7 5.1
1.320-1.270 0.3470 0.3890 0.970 93.9 4.8
1.270-1.220 0.4670 0.5240 0.940 92.8 4.8
1.220-1.180 0.6250 0.6990 0.904 90.9 5.0
1.180-1.140 0.7560 0.8440 0.877 88.9 6.1
1.140-1.110 1.0660 1.2030 0.772 87.2 4.6
1.110-1.080 1.7770 1.9900 0.576 86.0 4.9
1.080-1.050 2.7500 3.0730 0.408 84.3 5.0
1.050-1.020 3.7180 4.2640 0.181 73.4 4.0