Data quality metrics extracted from 7uy0.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": "d33db8774a7121b196fdd5a3ea3b9d46",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.43,
    "b": 112.09,
    "c": 213.73,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03326],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [77.346,2.550],
    "number_observations": 501528,
    "number_observations_unique": 39772,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.120
      },
      {
        "type": "R(meas)",
        "value": 0.125
      },
      {
        "type": "I/SigI",
        "value": 13.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 12.610
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.550],
      "number_observations": 37657,
      "number_observations_unique": 2917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.180
        },
        {
          "type": "R(meas)",
          "value": 1.227
        },
        {
          "type": "I/SigI",
          "value": 2.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.909
        },
        {
          "type": "CC(1/2)",
          "value": 0.770
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.620],
      "number_observations": 35125,
      "number_observations_unique": 2768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.949
        },
        {
          "type": "R(meas)",
          "value": 0.988
        },
        {
          "type": "I/SigI",
          "value": 2.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.690
        },
        {
          "type": "CC(1/2)",
          "value": 0.812
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations": 35506,
      "number_observations_unique": 2789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.804
        },
        {
          "type": "R(meas)",
          "value": 0.836
        },
        {
          "type": "I/SigI",
          "value": 3.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.731
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations": 34184,
      "number_observations_unique": 2643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.635
        },
        {
          "type": "R(meas)",
          "value": 0.661
        },
        {
          "type": "I/SigI",
          "value": 3.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.934
        },
        {
          "type": "CC(1/2)",
          "value": 0.921
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.850],
      "number_observations": 33269,
      "number_observations_unique": 2590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "R(meas)",
          "value": 0.514
        },
        {
          "type": "I/SigI",
          "value": 5.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.845
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations": 32156,
      "number_observations_unique": 2522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.402
        },
        {
          "type": "I/SigI",
          "value": 6.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.750
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.050],
      "number_observations": 30747,
      "number_observations_unique": 2394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 8.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.843
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.160],
      "number_observations": 29880,
      "number_observations_unique": 2368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "R(meas)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 10.930
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.618
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.290],
      "number_observations": 27847,
      "number_observations_unique": 2212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.183
        },
        {
          "type": "I/SigI",
          "value": 13.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.589
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.440],
      "number_observations": 28200,
      "number_observations_unique": 2177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 17.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.954
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.610],
      "number_observations": 25785,
      "number_observations_unique": 2056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.541
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.800],
      "number_observations": 24100,
      "number_observations_unique": 1923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 21.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.533
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.030],
      "number_observations": 22668,
      "number_observations_unique": 1831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 24.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.380
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.310],
      "number_observations": 21764,
      "number_observations_unique": 1730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 25.740
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.580
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.660],
      "number_observations": 20342,
      "number_observations_unique": 1597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 26.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.738
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.700,5.100],
      "number_observations": 17622,
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 25.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.246
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.580,5.700],
      "number_observations": 15215,
      "number_observations_unique": 1288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 26.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.813
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [8.060,6.580],
      "number_observations": 13751,
      "number_observations_unique": 1116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 28.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.322
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [11.400,8.060],
      "number_observations": 9991,
      "number_observations_unique": 881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 31.920
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.341
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [77.346,11.400],
      "number_observations": 5719,
      "number_observations_unique": 531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 32.690
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 10.770
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 77.346 77.346 2.690
High resolution limit [Å] 2.550 11.400 2.620
R(merge) 0.1200 0.0560 0.9490
R(meas) 0.1250 0.0590 0.9880
CC(1/2) 0.998 0.997 0.812
Completeness [%] 100.0 99.6 100.0
Multiplicity 12.6 10.8 12.7


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
77.346-11.400 0.0560 0.0590 0.997 99.6 10.8
11.400-8.060 0.0580 0.0610 0.998 100.0 11.3
8.060-6.580 0.0700 0.0730 0.998 100.0 12.3
6.580-5.700 0.0800 0.0830 0.997 100.0 11.8
5.700-5.100 0.0850 0.0890 0.997 100.0 12.2
5.100-4.660 0.0830 0.0860 0.997 100.0 12.7
4.660-4.310 0.0860 0.0900 0.997 100.0 12.6
4.310-4.030 0.0920 0.0960 0.997 100.0 12.4
4.030-3.800 0.1050 0.1100 0.996 100.0 12.5
3.800-3.610 0.1240 0.1290 0.995 100.0 12.5
3.610-3.440 0.1400 0.1460 0.994 100.0 13.0
3.440-3.290 0.1760 0.1830 0.991 100.0 12.6
3.290-3.160 0.2170 0.2260 0.989 100.0 12.6
3.160-3.050 0.2910 0.3030 0.982 100.0 12.8
3.050-2.940 0.3860 0.4020 0.971 100.0 12.8
2.940-2.850 0.4940 0.5140 0.948 100.0 12.8
2.850-2.770 0.6350 0.6610 0.921 100.0 12.9
2.770-2.690 0.8040 0.8360 0.871 100.0 12.7
2.690-2.620 0.9490 0.9880 0.812 100.0 12.7
2.620-2.550 1.1800 1.2270 0.770 100.0 12.9