Data quality metrics extracted from 4u3w.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": "27f45ca0d1766304e4c0210d947f611e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 161.75,
    "b": 87.69,
    "c": 111.88,
    "alpha": 90.00,
    "beta": 128.31,
    "gamma": 90.00
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.950],
    "number_observations": 399625,
    "number_observations_unique": 89287,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "R(meas)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 15.200
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 4.47
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 29946,
      "number_observations_unique": 6584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.539
        },
        {
          "type": "R(meas)",
          "value": 0.612
        },
        {
          "type": "I/SigI",
          "value": 2.680
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.54
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 29159,
      "number_observations_unique": 6425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(meas)",
          "value": 0.451
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 28192,
      "number_observations_unique": 6214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.356
        },
        {
          "type": "I/SigI",
          "value": 4.540
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 27469,
      "number_observations_unique": 6054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "R(meas)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 5.530
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 26653,
      "number_observations_unique": 5876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 6.940
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 25716,
      "number_observations_unique": 5676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 8.370
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations": 24858,
      "number_observations_unique": 5494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 10.300
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.420],
      "number_observations": 23742,
      "number_observations_unique": 5259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 11.630
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.520],
      "number_observations": 23019,
      "number_observations_unique": 5104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 14.000
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations": 21617,
      "number_observations_unique": 4826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 16.190
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.760],
      "number_observations": 20647,
      "number_observations_unique": 4618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 18.650
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.910],
      "number_observations": 19428,
      "number_observations_unique": 4371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 22.300
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.080],
      "number_observations": 18113,
      "number_observations_unique": 4120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 25.460
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.300],
      "number_observations": 16550,
      "number_observations_unique": 3802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 28.710
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.560],
      "number_observations": 15318,
      "number_observations_unique": 3520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 31.330
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.900],
      "number_observations": 13989,
      "number_observations_unique": 3211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 33.370
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [5.030,4.360],
      "number_observations": 12339,
      "number_observations_unique": 2822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 35.100
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [6.170,5.030],
      "number_observations": 10682,
      "number_observations_unique": 2425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 34.260
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [8.720,6.170],
      "number_observations": 8099,
      "number_observations_unique": 1855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 35.260
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [50.0,8.720],
      "number_observations": 4089,
      "number_observations_unique": 1031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 35.000
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.060
High resolution limit [Å] 1.950 8.720 2.000
R(merge) 0.0580 0.0300 0.3970
R(meas) 0.0650 0.0340 0.4510
Completeness [%] 99.5 95.6 99.7
Multiplicity 4.5 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
50.000-8.720 0.0300 0.0340 95.6 -
8.720-6.170 0.0310 0.0350 99.3 -
6.170-5.030 0.0330 0.0380 99.2 -
5.030-4.360 0.0330 0.0380 99.4 -
4.360-3.900 0.0370 0.0420 99.5 -
3.900-3.560 0.0390 0.0450 99.4 -
3.560-3.300 0.0440 0.0500 99.7 -
3.300-3.080 0.0490 0.0560 99.4 -
3.080-2.910 0.0580 0.0660 99.6 -
2.910-2.760 0.0690 0.0780 99.4 -
2.760-2.630 0.0800 0.0910 99.8 -
2.630-2.520 0.0960 0.1100 99.5 -
2.520-2.420 0.1160 0.1320 99.6 -
2.420-2.330 0.1340 0.1530 99.6 -
2.330-2.250 0.1670 0.1900 99.7 -
2.250-2.180 0.2030 0.2310 99.6 -
2.180-2.120 0.2610 0.2970 99.7 -
2.120-2.060 0.3130 0.3560 99.7 -
2.060-2.000 0.3970 0.4510 99.7 -
2.000-1.950 0.5390 0.6120 99.6 4.5