Data quality metrics extracted from 4xwt.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": "f5aa8189d240180cb65bcc9293beafc0",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 66.59,
    "b": 87.76,
    "c": 253.42,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,2.000],
    "number_observations": 588280,
    "number_observations_unique": 98253,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "R(meas)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 16.090
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 6.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 42663,
      "number_observations_unique": 7177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.657
        },
        {
          "type": "R(meas)",
          "value": 0.716
        },
        {
          "type": "I/SigI",
          "value": 3.250
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.060],
      "number_observations": 44143,
      "number_observations_unique": 7209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "R(meas)",
          "value": 0.537
        },
        {
          "type": "I/SigI",
          "value": 4.240
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 42482,
      "number_observations_unique": 6946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "R(meas)",
          "value": 0.447
        },
        {
          "type": "I/SigI",
          "value": 5.110
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations": 41590,
      "number_observations_unique": 6786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.352
        },
        {
          "type": "I/SigI",
          "value": 6.210
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.240],
      "number_observations": 40236,
      "number_observations_unique": 6582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "I/SigI",
          "value": 7.440
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations": 39149,
      "number_observations_unique": 6360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.740
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 37527,
      "number_observations_unique": 6123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 10.680
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.480],
      "number_observations": 36003,
      "number_observations_unique": 5910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 12.680
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.590],
      "number_observations": 34363,
      "number_observations_unique": 5666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 14.780
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.700],
      "number_observations": 32601,
      "number_observations_unique": 5404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 17.560
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.830],
      "number_observations": 30553,
      "number_observations_unique": 5113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 21.020
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations": 28396,
      "number_observations_unique": 4821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 24.740
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.170],
      "number_observations": 26334,
      "number_observations_unique": 4504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 28.320
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.390],
      "number_observations": 24042,
      "number_observations_unique": 4193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 30.780
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.660],
      "number_observations": 21752,
      "number_observations_unique": 3857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 33.250
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.010],
      "number_observations": 20639,
      "number_observations_unique": 3479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 35.840
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.480],
      "number_observations": 17806,
      "number_observations_unique": 3059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 36.310
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [6.330,5.170],
      "number_observations": 15211,
      "number_observations_unique": 2597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 36.290
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [8.960,6.330],
      "number_observations": 10204,
      "number_observations_unique": 1865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 35.400
        },
        {
          "type": "Completeness",
          "value": 85.300
        }
      ]
    },
    {
      "resolution_limits": [30,8.960],
      "number_observations": 2586,
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 31.160
        },
        {
          "type": "Completeness",
          "value": 46.600
        }
      ]
    }
  ]

}
  

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


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