Data quality metrics extracted from 4wd2.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": "6934b6d266292b2fb31e146a2124399b",
  "space_group_name": "P 31 1 2",
  "unit_cell": {
    "a": 59.22,
    "b": 59.22,
    "c": 200.27,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.950],
    "number_observations": 292285,
    "number_observations_unique": 29633,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "R(meas)",
        "value": 0.095
      },
      {
        "type": "I/SigI",
        "value": 22.520
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 9.86
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 9510,
      "number_observations_unique": 1986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "I/SigI",
          "value": 4.720
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 12281,
      "number_observations_unique": 2066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.336
        },
        {
          "type": "I/SigI",
          "value": 6.070
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 15599,
      "number_observations_unique": 2088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.306
        },
        {
          "type": "I/SigI",
          "value": 7.890
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 20200,
      "number_observations_unique": 1998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 10.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 20856,
      "number_observations_unique": 1938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 13.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 20421,
      "number_observations_unique": 1889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 13.750
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations": 19996,
      "number_observations_unique": 1826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 15.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.420],
      "number_observations": 19344,
      "number_observations_unique": 1773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 16.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.520],
      "number_observations": 18478,
      "number_observations_unique": 1677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 19.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations": 17769,
      "number_observations_unique": 1628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 20.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.760],
      "number_observations": 16958,
      "number_observations_unique": 1532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 23.920
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.910],
      "number_observations": 16381,
      "number_observations_unique": 1484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 28.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.080],
      "number_observations": 15260,
      "number_observations_unique": 1382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 33.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.300],
      "number_observations": 14056,
      "number_observations_unique": 1268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 42.270
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.560],
      "number_observations": 13086,
      "number_observations_unique": 1195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 49.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.900],
      "number_observations": 11855,
      "number_observations_unique": 1079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 50.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.030,4.360],
      "number_observations": 10665,
      "number_observations_unique": 971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 53.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.170,5.030],
      "number_observations": 8873,
      "number_observations_unique": 815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 43.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.720,6.170],
      "number_observations": 6988,
      "number_observations_unique": 653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 47.550
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [50,8.720],
      "number_observations": 3709,
      "number_observations_unique": 385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 61.610
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.060
High resolution limit [Å] 1.950 8.720 2.000
R(merge) 0.0900 0.0310 0.3070
R(meas) 0.0950 0.0330 0.3360
Completeness [%] 99.1 98.2 96.7
Multiplicity 9.9 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
50.000-8.720 0.0310 0.0330 98.2 -
8.720-6.170 0.0440 0.0460 99.8 -
6.170-5.030 0.0500 0.0530 100.0 -
5.030-4.360 0.0410 0.0430 100.0 -
4.360-3.900 0.0440 0.0460 100.0 -
3.900-3.560 0.0460 0.0480 100.0 -
3.560-3.300 0.0540 0.0570 99.8 -
3.300-3.080 0.0690 0.0730 100.0 -
3.080-2.910 0.0830 0.0870 100.0 -
2.910-2.760 0.1030 0.1080 100.0 -
2.760-2.630 0.1240 0.1300 100.0 -
2.630-2.520 0.1340 0.1400 100.0 -
2.520-2.420 0.1580 0.1650 100.0 -
2.420-2.330 0.1700 0.1790 100.0 -
2.330-2.250 0.1930 0.2030 100.0 -
2.250-2.180 0.2070 0.2170 100.0 -
2.180-2.120 0.2470 0.2610 100.0 -
2.120-2.060 0.2850 0.3060 99.8 -
2.060-2.000 0.3070 0.3360 96.7 -
2.000-1.950 0.3460 0.3870 90.9 4.8