Data quality metrics extracted from 5wcx.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": "c1d9b7174c49e6f9da3555daf4a31eac",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 68.97,
    "b": 77.53,
    "c": 174.94,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.431,2.000],
    "number_observations_unique": 63957,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 18.940
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.573
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations_unique": 4637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.153
        },
        {
          "type": "R(meas)",
          "value": 1.256
        },
        {
          "type": "I/SigI",
          "value": 1.660
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.397
        },
        {
          "type": "CC(1/2)",
          "value": 0.744
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations_unique": 4527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.781
        },
        {
          "type": "R(meas)",
          "value": 0.849
        },
        {
          "type": "I/SigI",
          "value": 2.370
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.566
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations_unique": 4438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.544
        },
        {
          "type": "R(meas)",
          "value": 0.588
        },
        {
          "type": "I/SigI",
          "value": 3.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.948
        },
        {
          "type": "CC(1/2)",
          "value": 0.909
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations_unique": 4308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "R(meas)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 4.240
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.902
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.240],
      "number_observations_unique": 4200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 5.440
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.781
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations_unique": 4070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.275
        },
        {
          "type": "I/SigI",
          "value": 7.150
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.652
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 3885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 8.330
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.373
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 3744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 11.270
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.544
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 3616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 14.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.904
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.700],
      "number_observations_unique": 3478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 18.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.820
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.830],
      "number_observations_unique": 3327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 23.450
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.725
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "number_observations_unique": 3120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 28.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.478
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "number_observations_unique": 2937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 33.530
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.126
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "number_observations_unique": 2767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 42.000
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.650],
      "number_observations_unique": 2551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 45.810
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.461
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.000],
      "number_observations_unique": 2318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 49.080
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.233
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "number_observations_unique": 2056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 48.660
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.875
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "number_observations_unique": 1760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 50.580
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.525
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.940,6.320],
      "number_observations_unique": 1390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 50.910
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.085
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [49.431,8.940],
      "number_observations_unique": 820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 54.050
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.850
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 49.431 49.431 2.110
High resolution limit [Å] 2.000 8.940 2.050
R(merge) 0.0530 0.0220 0.7810
R(meas) 0.0580 0.0240 0.8490
CC(1/2) 0.999 0.999 0.839
Completeness [%] 99.6 98.9 99.0
Multiplicity 6.6 5.9 6.6


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
49.431-8.940 0.0220 0.0240 0.999 98.9 5.9
8.940-6.320 0.0260 0.0280 0.999 99.4 7.1
6.320-5.160 0.0290 0.0310 0.999 99.8 6.5
5.160-4.470 0.0290 0.0310 0.999 99.2 5.9
4.470-4.000 0.0310 0.0340 0.999 99.7 6.2
4.000-3.650 0.0340 0.0370 0.999 99.7 6.5
3.650-3.380 0.0380 0.0410 0.999 99.8 6.7
3.380-3.160 0.0480 0.0520 0.998 99.2 6.1
3.160-2.980 0.0590 0.0640 0.998 99.9 6.5
2.980-2.830 0.0720 0.0780 0.997 99.8 6.7
2.830-2.700 0.0920 0.1000 0.996 99.9 6.8
2.700-2.580 0.1180 0.1280 0.993 100.0 6.9
2.580-2.480 0.1580 0.1720 0.990 99.1 6.5
2.480-2.390 0.2180 0.2380 0.981 99.3 6.4
2.390-2.310 0.2530 0.2750 0.977 99.9 6.7
2.310-2.240 0.3330 0.3620 0.962 99.9 6.8
2.240-2.170 0.4240 0.4590 0.942 99.9 6.9
2.170-2.110 0.5440 0.5880 0.909 99.9 6.9
2.110-2.050 0.7810 0.8490 0.839 99.0 6.6
2.050-2.000 1.1530 1.2560 0.744 99.1 6.4