Data quality metrics extracted from 4wdf.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": "f8462d7b118b9b59cc46a8d1ea0bf18d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.09,
    "b": 47.01,
    "c": 53.65,
    "alpha": 90.00,
    "beta": 95.67,
    "gamma": 90.00
  },
  "wavelengths": [1.03149],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40,2.000],
    "number_observations": 49831,
    "number_observations_unique": 13871,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "R(meas)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 9.280
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 3763,
      "number_observations_unique": 1034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.942
        },
        {
          "type": "R(meas)",
          "value": 1.101
        },
        {
          "type": "I/SigI",
          "value": 1.450
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 3483,
      "number_observations_unique": 970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.793
        },
        {
          "type": "R(meas)",
          "value": 0.928
        },
        {
          "type": "I/SigI",
          "value": 1.820
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 3481,
      "number_observations_unique": 990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.639
        },
        {
          "type": "R(meas)",
          "value": 0.752
        },
        {
          "type": "I/SigI",
          "value": 2.190
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations": 3175,
      "number_observations_unique": 943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.538
        },
        {
          "type": "R(meas)",
          "value": 0.640
        },
        {
          "type": "I/SigI",
          "value": 2.610
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.240],
      "number_observations": 3178,
      "number_observations_unique": 901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.417
        },
        {
          "type": "R(meas)",
          "value": 0.491
        },
        {
          "type": "I/SigI",
          "value": 3.410
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations": 3244,
      "number_observations_unique": 882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.452
        },
        {
          "type": "I/SigI",
          "value": 3.880
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 3062,
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "R(meas)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations": 3061,
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.292
        },
        {
          "type": "I/SigI",
          "value": 5.880
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations": 2642,
      "number_observations_unique": 769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 6.760
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.700],
      "number_observations": 2762,
      "number_observations_unique": 766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 8.670
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.830],
      "number_observations": 2691,
      "number_observations_unique": 709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 11.210
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.980],
      "number_observations": 2594,
      "number_observations_unique": 692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 13.270
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.160],
      "number_observations": 2305,
      "number_observations_unique": 632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 16.420
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.380],
      "number_observations": 2024,
      "number_observations_unique": 584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 18.820
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.650],
      "number_observations": 2061,
      "number_observations_unique": 542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 22.110
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.000],
      "number_observations": 1916,
      "number_observations_unique": 513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 24.500
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.470],
      "number_observations": 1493,
      "number_observations_unique": 437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 24.040
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.160],
      "number_observations": 1330,
      "number_observations_unique": 369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 23.560
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [8.940,6.320],
      "number_observations": 1029,
      "number_observations_unique": 296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 24.350
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [40,8.940],
      "number_observations": 537,
      "number_observations_unique": 167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 24.700
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    }
  ]

}
  

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


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