Data quality metrics extracted from 4wx4.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": "3d8d405fa8f51db1a12afb614e4ddd0a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.454,
    "b": 42.790,
    "c": 59.059,
    "alpha": 90.00,
    "beta": 93.16,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.9,1.030],
    "number_observations": 273190,
    "number_observations_unique": 102036,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.025
      },
      {
        "type": "R(meas)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 26.930
      },
      {
        "type": "Completeness",
        "value": 85.700
      },
      {
        "type": "Redundancy",
        "value": 3.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.060,1.030],
      "number_observations": 4815,
      "number_observations_unique": 2996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 6.270
        },
        {
          "type": "Completeness",
          "value": 39.800
        },
        {
          "type": "Redundancy",
          "value": 1.6
        }
      ]
    },
    {
      "resolution_limits": [1.090,1.060],
      "number_observations": 7427,
      "number_observations_unique": 3951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 8.500
        },
        {
          "type": "Completeness",
          "value": 54.200
        }
      ]
    },
    {
      "resolution_limits": [1.120,1.090],
      "number_observations": 11827,
      "number_observations_unique": 5013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 11.300
        },
        {
          "type": "Completeness",
          "value": 70.300
        }
      ]
    },
    {
      "resolution_limits": [1.150,1.120],
      "number_observations": 19103,
      "number_observations_unique": 6096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 15.010
        },
        {
          "type": "Completeness",
          "value": 87.800
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.150],
      "number_observations": 20470,
      "number_observations_unique": 6086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 17.180
        },
        {
          "type": "Completeness",
          "value": 90.600
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.190],
      "number_observations": 18929,
      "number_observations_unique": 5892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 18.230
        },
        {
          "type": "Completeness",
          "value": 91.200
        }
      ]
    },
    {
      "resolution_limits": [1.280,1.230],
      "number_observations": 19155,
      "number_observations_unique": 5779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 20.370
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    },
    {
      "resolution_limits": [1.330,1.280],
      "number_observations": 19134,
      "number_observations_unique": 5630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 22.710
        },
        {
          "type": "Completeness",
          "value": 93.300
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.330],
      "number_observations": 17904,
      "number_observations_unique": 5450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 24.400
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.390],
      "number_observations": 16846,
      "number_observations_unique": 5235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 26.340
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.460],
      "number_observations": 17368,
      "number_observations_unique": 5058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 30.920
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.540],
      "number_observations": 16253,
      "number_observations_unique": 4812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 34.150
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.630],
      "number_observations": 14317,
      "number_observations_unique": 4529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 35.830
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.740],
      "number_observations": 14340,
      "number_observations_unique": 4226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 39.870
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.880],
      "number_observations": 13480,
      "number_observations_unique": 3946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 43.720
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.060],
      "number_observations": 11747,
      "number_observations_unique": 3568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 45.320
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.300],
      "number_observations": 9974,
      "number_observations_unique": 3147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 45.710
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [3.260,2.660],
      "number_observations": 9287,
      "number_observations_unique": 2698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 49.180
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.260],
      "number_observations": 6746,
      "number_observations_unique": 2113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 48.720
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [58.9,4.610],
      "number_observations": 4068,
      "number_observations_unique": 1186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 50.520
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    }
  ]

}
  

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


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