Data quality metrics extracted from 4x1w.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": "32ab7990e2932fc7cfd6e3b619f1b6d0",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 59.19,
    "b": 83.13,
    "c": 118.29,
    "alpha": 90.00,
    "beta": 93.21,
    "gamma": 90.00
  },
  "wavelengths": [0.98446],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.8,1.95],
    "number_observations": 384589,
    "number_observations_unique": 83210,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.166
      },
      {
        "type": "R(meas)",
        "value": 0.187
      },
      {
        "type": "I/SigI",
        "value": 7.820
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 4.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 17449,
      "number_observations_unique": 6082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.768
        },
        {
          "type": "R(meas)",
          "value": 0.935
        },
        {
          "type": "I/SigI",
          "value": 1.350
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 19077,
      "number_observations_unique": 5907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.670
        },
        {
          "type": "R(meas)",
          "value": 0.801
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 28983,
      "number_observations_unique": 5867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.622
        },
        {
          "type": "R(meas)",
          "value": 0.697
        },
        {
          "type": "I/SigI",
          "value": 2.690
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 28296,
      "number_observations_unique": 5653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.533
        },
        {
          "type": "R(meas)",
          "value": 0.596
        },
        {
          "type": "I/SigI",
          "value": 3.170
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 26478,
      "number_observations_unique": 5468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.481
        },
        {
          "type": "R(meas)",
          "value": 0.540
        },
        {
          "type": "I/SigI",
          "value": 3.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 24935,
      "number_observations_unique": 5308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "R(meas)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 4.070
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations": 23025,
      "number_observations_unique": 5111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.343
        },
        {
          "type": "R(meas)",
          "value": 0.388
        },
        {
          "type": "I/SigI",
          "value": 4.640
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.420],
      "number_observations": 25162,
      "number_observations_unique": 4933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 5.550
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.520],
      "number_observations": 23807,
      "number_observations_unique": 4736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 6.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations": 22184,
      "number_observations_unique": 4523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 7.580
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.760],
      "number_observations": 21335,
      "number_observations_unique": 4303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 8.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.910],
      "number_observations": 18711,
      "number_observations_unique": 4105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 10.250
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.080],
      "number_observations": 19612,
      "number_observations_unique": 3856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 12.480
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.300],
      "number_observations": 18037,
      "number_observations_unique": 3523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 14.690
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.560],
      "number_observations": 16614,
      "number_observations_unique": 3322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 16.860
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.900],
      "number_observations": 14084,
      "number_observations_unique": 2988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 18.810
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.030,4.360],
      "number_observations": 12397,
      "number_observations_unique": 2620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 19.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [6.170,5.030],
      "number_observations": 11583,
      "number_observations_unique": 2249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 19.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.720,6.170],
      "number_observations": 8356,
      "number_observations_unique": 1754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 19.540
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [19.8,8.720],
      "number_observations": 4464,
      "number_observations_unique": 902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 23.960
        },
        {
          "type": "Completeness",
          "value": 90.400
        }
      ]
    }
  ]

}
  

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


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