Data quality metrics extracted from 4xfd.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": "7adcf5cb634f743b09189643ec3680c8",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 111.98,
    "b": 41.69,
    "c": 64.47,
    "alpha": 90.0,
    "beta": 113.4,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.550],
    "number_observations": 141766,
    "number_observations_unique": 39807,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.062
      },
      {
        "type": "R(meas)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 13.030
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.590,1.550],
      "number_observations": 10521,
      "number_observations_unique": 2917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "R(meas)",
          "value": 0.633
        },
        {
          "type": "I/SigI",
          "value": 2.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.590],
      "number_observations": 10364,
      "number_observations_unique": 2878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.505
        },
        {
          "type": "I/SigI",
          "value": 3.290
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 9968,
      "number_observations_unique": 2756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.373
        },
        {
          "type": "R(meas)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 3.870
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 9819,
      "number_observations_unique": 2710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "I/SigI",
          "value": 4.680
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 9573,
      "number_observations_unique": 2642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 5.790
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 9045,
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 7.000
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.850],
      "number_observations": 8883,
      "number_observations_unique": 2445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 8.250
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.920],
      "number_observations": 8601,
      "number_observations_unique": 2373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 10.430
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.000],
      "number_observations": 8153,
      "number_observations_unique": 2266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 12.740
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.090],
      "number_observations": 7837,
      "number_observations_unique": 2171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 14.810
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.190],
      "number_observations": 7271,
      "number_observations_unique": 2034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 17.420
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.310],
      "number_observations": 6928,
      "number_observations_unique": 1956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 19.090
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.450],
      "number_observations": 6445,
      "number_observations_unique": 1825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 21.410
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.620],
      "number_observations": 5886,
      "number_observations_unique": 1696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 23.160
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.830],
      "number_observations": 5416,
      "number_observations_unique": 1574,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 25.430
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.100],
      "number_observations": 4881,
      "number_observations_unique": 1441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 27.250
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.470],
      "number_observations": 4261,
      "number_observations_unique": 1260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 29.400
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.000],
      "number_observations": 3684,
      "number_observations_unique": 1079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 30.860
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [6.930,4.900],
      "number_observations": 2899,
      "number_observations_unique": 850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 29.950
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.930],
      "number_observations": 1331,
      "number_observations_unique": 435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 29.460
        },
        {
          "type": "Completeness",
          "value": 89.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.630
High resolution limit [Å] 1.550 6.930 1.590
R(merge) 0.0620 0.0260 0.4290
R(meas) 0.0730 0.0320 0.5050
Completeness [%] 99.5 89.0 99.9
Multiplicity 3.6 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
50.000-6.930 0.0260 0.0320 89.0
6.930-4.900 0.0310 0.0360 99.5
4.900-4.000 0.0320 0.0380 99.5
4.000-3.470 0.0360 0.0420 98.5
3.470-3.100 0.0390 0.0460 99.4
3.100-2.830 0.0420 0.0500 99.5
2.830-2.620 0.0490 0.0580 99.6
2.620-2.450 0.0510 0.0600 99.5
2.450-2.310 0.0600 0.0710 99.4
2.310-2.190 0.0680 0.0800 99.6
2.190-2.090 0.0810 0.0950 99.7
2.090-2.000 0.0970 0.1140 99.6
2.000-1.920 0.1190 0.1400 99.7
1.920-1.850 0.1580 0.1860 99.5
1.850-1.790 0.1890 0.2220 99.8
1.790-1.730 0.2390 0.2820 99.8
1.730-1.680 0.3010 0.3550 99.9
1.680-1.630 0.3730 0.4390 99.7
1.630-1.590 0.4290 0.5050 99.9
1.590-1.550 0.5360 0.6330 99.9