Data quality metrics extracted from 4wda.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": "dd37797e10dbf46b0814d730ca773a18",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 40.71,
    "b": 46.84,
    "c": 106.23,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03149],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60,1.850],
    "number_observations": 124185,
    "number_observations_unique": 17983,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "R(meas)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 12.790
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 9174,
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.583
        },
        {
          "type": "R(meas)",
          "value": 1.714
        },
        {
          "type": "I/SigI",
          "value": 1.180
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 9047,
      "number_observations_unique": 1285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.202
        },
        {
          "type": "R(meas)",
          "value": 1.302
        },
        {
          "type": "I/SigI",
          "value": 1.580
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 8174,
      "number_observations_unique": 1223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.989
        },
        {
          "type": "R(meas)",
          "value": 1.076
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations": 8357,
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.726
        },
        {
          "type": "R(meas)",
          "value": 0.786
        },
        {
          "type": "I/SigI",
          "value": 2.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations": 8748,
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "R(meas)",
          "value": 0.602
        },
        {
          "type": "I/SigI",
          "value": 3.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.140],
      "number_observations": 8049,
      "number_observations_unique": 1115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(meas)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 4.720
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.210],
      "number_observations": 7761,
      "number_observations_unique": 1102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "R(meas)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 5.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations": 6976,
      "number_observations_unique": 1052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 6.520
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.390],
      "number_observations": 6837,
      "number_observations_unique": 1011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 8.430
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 7152,
      "number_observations_unique": 979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 10.490
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.620],
      "number_observations": 6708,
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 13.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.760],
      "number_observations": 6301,
      "number_observations_unique": 886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 17.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.930],
      "number_observations": 5531,
      "number_observations_unique": 839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 21.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.130],
      "number_observations": 5328,
      "number_observations_unique": 766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 27.510
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.380],
      "number_observations": 5062,
      "number_observations_unique": 718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 33.090
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.700],
      "number_observations": 4358,
      "number_observations_unique": 656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 35.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.140],
      "number_observations": 3431,
      "number_observations_unique": 587,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 36.270
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [5.850,4.780],
      "number_observations": 3411,
      "number_observations_unique": 508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 38.430
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [8.270,5.850],
      "number_observations": 2474,
      "number_observations_unique": 395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 38.120
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [60,8.270],
      "number_observations": 1306,
      "number_observations_unique": 238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 37.830
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    }
  ]

}
  

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


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