Data quality metrics extracted from 4wad.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": "3c7c78d56fd97207ef93ae7ee5d17807",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 124.024,
    "b": 124.024,
    "c": 217.030,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.800],
    "number_observations": 326267,
    "number_observations_unique": 24904,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.234
      },
      {
        "type": "R(meas)",
        "value": 0.243
      },
      {
        "type": "I/SigI",
        "value": 11.690
      },
      {
        "type": "Completeness",
        "value": 99.30
      },
      {
        "type": "Redundancy",
        "value": 12.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.870,2.800],
      "number_observations": 24252,
      "number_observations_unique": 1822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.263
        },
        {
          "type": "R(meas)",
          "value": 2.355
        },
        {
          "type": "I/SigI",
          "value": 1.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.870],
      "number_observations": 24688,
      "number_observations_unique": 1802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.666
        },
        {
          "type": "R(meas)",
          "value": 1.733
        },
        {
          "type": "I/SigI",
          "value": 1.770
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.950],
      "number_observations": 23415,
      "number_observations_unique": 1723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.379
        },
        {
          "type": "R(meas)",
          "value": 1.435
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.040],
      "number_observations": 22582,
      "number_observations_unique": 1673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.085
        },
        {
          "type": "R(meas)",
          "value": 1.129
        },
        {
          "type": "I/SigI",
          "value": 2.660
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.130],
      "number_observations": 21789,
      "number_observations_unique": 1628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.780
        },
        {
          "type": "R(meas)",
          "value": 0.812
        },
        {
          "type": "I/SigI",
          "value": 3.650
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.230],
      "number_observations": 21159,
      "number_observations_unique": 1597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "R(meas)",
          "value": 0.589
        },
        {
          "type": "I/SigI",
          "value": 5.040
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.350],
      "number_observations": 19705,
      "number_observations_unique": 1524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "R(meas)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 6.260
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.470],
      "number_observations": 18407,
      "number_observations_unique": 1475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "R(meas)",
          "value": 0.317
        },
        {
          "type": "I/SigI",
          "value": 8.460
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.610],
      "number_observations": 16572,
      "number_observations_unique": 1422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 10.130
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.780],
      "number_observations": 16680,
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 11.590
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [4.170,3.960],
      "number_observations": 17398,
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 15.250
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.430,4.170],
      "number_observations": 16773,
      "number_observations_unique": 1230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 19.900
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.730,4.430],
      "number_observations": 15493,
      "number_observations_unique": 1162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 23.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.110,4.730],
      "number_observations": 14356,
      "number_observations_unique": 1090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 22.020
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [5.600,5.110],
      "number_observations": 13092,
      "number_observations_unique": 1011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 19.810
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [6.260,5.600],
      "number_observations": 11663,
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 19.750
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [7.230,6.260],
      "number_observations": 9064,
      "number_observations_unique": 817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 20.400
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [8.850,7.230],
      "number_observations": 8462,
      "number_observations_unique": 704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 31.830
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [12.520,8.850],
      "number_observations": 7210,
      "number_observations_unique": 570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 45.330
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [50,12.520],
      "number_observations": 3507,
      "number_observations_unique": 340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 45.240
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    }
  ]

}
  

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


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