Data quality metrics extracted from 4u3s.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": "5221b8faf861c2c85aed16411b11e252",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 72.32,
    "b": 72.32,
    "c": 231.49,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [62.63,1.640],
    "number_observations": 1230010,
    "number_observations_unique": 45113,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "I/SigI",
        "value": 13.460
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 26.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.640],
      "number_observations": 96281,
      "number_observations_unique": 6166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.702
        },
        {
          "type": "R(meas)",
          "value": 0.725
        },
        {
          "type": "I/SigI",
          "value": 3.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 90688,
      "number_observations_unique": 5963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.619
        },
        {
          "type": "R(meas)",
          "value": 0.640
        },
        {
          "type": "I/SigI",
          "value": 3.930
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.730],
      "number_observations": 93437,
      "number_observations_unique": 5816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "I/SigI",
          "value": 5.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.780],
      "number_observations": 89463,
      "number_observations_unique": 5657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "R(meas)",
          "value": 0.458
        },
        {
          "type": "I/SigI",
          "value": 6.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.830],
      "number_observations": 82053,
      "number_observations_unique": 5487,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "R(meas)",
          "value": 0.388
        },
        {
          "type": "I/SigI",
          "value": 7.920
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.890],
      "number_observations": 80420,
      "number_observations_unique": 5337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "R(meas)",
          "value": 0.325
        },
        {
          "type": "I/SigI",
          "value": 9.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 74916,
      "number_observations_unique": 5076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 11.670
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.030],
      "number_observations": 70629,
      "number_observations_unique": 4938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 13.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.120],
      "number_observations": 68431,
      "number_observations_unique": 4700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 15.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.210],
      "number_observations": 64869,
      "number_observations_unique": 4549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "I/SigI",
          "value": 16.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.320],
      "number_observations": 57953,
      "number_observations_unique": 4271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 17.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.440],
      "number_observations": 57375,
      "number_observations_unique": 4060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 19.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.590],
      "number_observations": 52383,
      "number_observations_unique": 3844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 20.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.770],
      "number_observations": 51456,
      "number_observations_unique": 3559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 22.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.990],
      "number_observations": 45262,
      "number_observations_unique": 3262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 22.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.670,3.280],
      "number_observations": 41053,
      "number_observations_unique": 2953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 23.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.230,3.670],
      "number_observations": 37044,
      "number_observations_unique": 2601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 24.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.190,4.230],
      "number_observations": 34574,
      "number_observations_unique": 2213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 25.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.330,5.190],
      "number_observations": 26595,
      "number_observations_unique": 1711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 25.480
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [62.63,7.330],
      "number_observations": 15128,
      "number_observations_unique": 949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 26.350
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 62.630 62.630 1.730
High resolution limit [Å] 1.640 7.330 1.680
R(merge) 0.1130 0.0430 0.6190
R(meas) 0.1170 0.0450 0.6400
Completeness [%] 100.0 99.7 100.0
Multiplicity 26.7 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
62.630-7.330 0.0430 0.0450 99.7
7.330-5.190 0.0570 0.0590 99.9
5.190-4.230 0.0730 0.0750 100.0
4.230-3.670 0.0890 0.0920 100.0
3.670-3.280 0.0970 0.1000 100.0
3.280-2.990 0.1040 0.1080 100.0
2.990-2.770 0.1150 0.1190 100.0
2.770-2.590 0.1240 0.1280 100.0
2.590-2.440 0.1380 0.1430 100.0
2.440-2.320 0.1540 0.1600 100.0
2.320-2.210 0.1670 0.1740 100.0
2.210-2.120 0.1890 0.1960 100.0
2.120-2.030 0.2180 0.2270 100.0
2.030-1.960 0.2580 0.2680 100.0
1.960-1.890 0.3140 0.3250 100.0
1.890-1.830 0.3750 0.3880 100.0
1.830-1.780 0.4430 0.4580 100.0
1.780-1.730 0.4940 0.5100 100.0
1.730-1.680 0.6190 0.6400 100.0
1.680-1.640 0.7020 0.7250 100.0