Data quality metrics extracted from 4u4q.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": "75b3899b393e50626f039d5ae4012134",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 436.25,
    "b": 286.92,
    "c": 303.84,
    "alpha": 90.0,
    "beta": 98.9,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.69,3.000],
    "number_observations": 13621629,
    "number_observations_unique": 1451516,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.341
      },
      {
        "type": "R(meas)",
        "value": 0.361
      },
      {
        "type": "I/SigI",
        "value": 7.130
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 9.37
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.100,3.000],
      "number_observations": 1262531,
      "number_observations_unique": 134798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.527
        },
        {
          "type": "R(meas)",
          "value": 3.725
        },
        {
          "type": "I/SigI",
          "value": 0.880
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.100],
      "number_observations": 1113515,
      "number_observations_unique": 118741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.223
        },
        {
          "type": "R(meas)",
          "value": 2.347
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations": 1001891,
      "number_observations_unique": 104779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.652
        },
        {
          "type": "R(meas)",
          "value": 1.742
        },
        {
          "type": "I/SigI",
          "value": 1.730
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations": 853423,
      "number_observations_unique": 92876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.286
        },
        {
          "type": "R(meas)",
          "value": 1.361
        },
        {
          "type": "I/SigI",
          "value": 2.170
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.400],
      "number_observations": 791067,
      "number_observations_unique": 82770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.045
        },
        {
          "type": "R(meas)",
          "value": 1.102
        },
        {
          "type": "I/SigI",
          "value": 2.710
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.500],
      "number_observations": 707312,
      "number_observations_unique": 73828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.846
        },
        {
          "type": "R(meas)",
          "value": 0.893
        },
        {
          "type": "I/SigI",
          "value": 3.310
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.600],
      "number_observations": 1161229,
      "number_observations_unique": 125516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.645
        },
        {
          "type": "R(meas)",
          "value": 0.682
        },
        {
          "type": "I/SigI",
          "value": 4.240
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.800],
      "number_observations": 971094,
      "number_observations_unique": 101888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "R(meas)",
          "value": 0.490
        },
        {
          "type": "I/SigI",
          "value": 5.780
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 2803825,
      "number_observations_unique": 299503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "I/SigI",
          "value": 9.080
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [8.000,5.000],
      "number_observations": 2252208,
      "number_observations_unique": 239138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 14.650
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 346892,
      "number_observations_unique": 37908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 21.390
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 315868,
      "number_observations_unique": 35051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 26.360
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [30.000,20.000],
      "number_observations": 32592,
      "number_observations_unique": 3581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 33.090
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [40.000,30.000],
      "number_observations": 7055,
      "number_observations_unique": 859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 33.240
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [49.69,40.000],
      "number_observations": 1127,
      "number_observations_unique": 280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 11.840
        },
        {
          "type": "Completeness",
          "value": 41.200
        }
      ]
    }
  ]

}
  

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


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