Data quality metrics extracted from 4wc9.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": "457959fafd16b7ca9324892d8ef8a8ae",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.44,
    "b": 47.81,
    "c": 54.17,
    "alpha": 90.00,
    "beta": 94.78,
    "gamma": 90.00
  },
  "wavelengths": [1.22300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.000],
    "number_observations": 44773,
    "number_observations_unique": 13840,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 8.780
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 2794,
      "number_observations_unique": 979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.666
        },
        {
          "type": "R(meas)",
          "value": 0.809
        },
        {
          "type": "I/SigI",
          "value": 1.910
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.9
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 2924,
      "number_observations_unique": 1004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "R(meas)",
          "value": 0.579
        },
        {
          "type": "I/SigI",
          "value": 2.610
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 2805,
      "number_observations_unique": 953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "R(meas)",
          "value": 0.453
        },
        {
          "type": "I/SigI",
          "value": 3.250
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations": 2886,
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "R(meas)",
          "value": 0.359
        },
        {
          "type": "I/SigI",
          "value": 3.830
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.240],
      "number_observations": 2672,
      "number_observations_unique": 880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "R(meas)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 4.470
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations": 2784,
      "number_observations_unique": 889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 4.890
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 2675,
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 5.620
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations": 2712,
      "number_observations_unique": 842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 6.720
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations": 2649,
      "number_observations_unique": 797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.164
        },
        {
          "type": "I/SigI",
          "value": 7.620
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.700],
      "number_observations": 2490,
      "number_observations_unique": 742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 9.150
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.830],
      "number_observations": 2496,
      "number_observations_unique": 726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 10.860
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "number_observations": 2327,
      "number_observations_unique": 670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 12.290
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "number_observations": 2322,
      "number_observations_unique": 666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 14.910
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "number_observations": 2050,
      "number_observations_unique": 586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 16.720
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.650],
      "number_observations": 1967,
      "number_observations_unique": 552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 18.090
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.000],
      "number_observations": 1791,
      "number_observations_unique": 504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 18.890
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "number_observations": 1542,
      "number_observations_unique": 436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 18.540
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "number_observations": 1307,
      "number_observations_unique": 367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 18.210
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [8.940,6.320],
      "number_observations": 1041,
      "number_observations_unique": 301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 18.550
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [30,8.940],
      "number_observations": 539,
      "number_observations_unique": 163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 19.440
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 30.000 30.000 2.110
High resolution limit [Å] 2.000 8.940 2.050
R(merge) 0.0850 0.0500 0.4780
R(meas) 0.1010 0.0600 0.5790
Completeness [%] 98.2 93.7 97.1
Multiplicity 3.2 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
30.000-8.940 0.0500 0.0600 93.7 -
8.940-6.320 0.0520 0.0620 98.0 -
6.320-5.160 0.0560 0.0660 98.4 -
5.160-4.470 0.0570 0.0680 97.3 -
4.470-4.000 0.0560 0.0670 98.6 -
4.000-3.650 0.0590 0.0700 98.6 -
3.650-3.380 0.0590 0.0700 99.5 -
3.380-3.160 0.0680 0.0800 99.1 -
3.160-2.980 0.0830 0.0990 99.1 -
2.980-2.830 0.0960 0.1140 99.0 -
2.830-2.700 0.1110 0.1330 98.9 -
2.700-2.580 0.1370 0.1640 98.9 -
2.580-2.480 0.1610 0.1930 99.3 -
2.480-2.390 0.2000 0.2400 98.8 -
2.390-2.310 0.2260 0.2730 97.9 -
2.310-2.240 0.2470 0.2990 97.7 -
2.240-2.170 0.2970 0.3590 98.2 -
2.170-2.110 0.3740 0.4530 97.0 -
2.110-2.050 0.4780 0.5790 97.1 -
2.050-2.000 0.6660 0.8090 96.9 2.9