Data quality metrics extracted from 6udw.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": "97042cba7920f6e64ff43c6471e5ffea",
  "space_group_name": "P -1",
  "unit_cell": {
    "a": 14.01,
    "b": 15.48,
    "c": 18.72,
    "alpha": 105.148,
    "beta": 99.957,
    "gamma": 99.472
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [17.6,1.100],
    "number_observations_unique": 5289,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "R(meas)",
        "value": 0.127
      },
      {
        "type": "I/SigI",
        "value": 4.780
      },
      {
        "type": "Completeness",
        "value": 89.600
      },
      {
        "type": "Redundancy",
        "value": 3.528
      },
      {
        "type": "CC(1/2)",
        "value": 0.988
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.130,1.100],
      "number_observations_unique": 302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 4.150
        },
        {
          "type": "Completeness",
          "value": 72.400
        },
        {
          "type": "Redundancy",
          "value": 3.113
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [1.160,1.130],
      "number_observations_unique": 364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 4.130
        },
        {
          "type": "Completeness",
          "value": 84.700
        },
        {
          "type": "Redundancy",
          "value": 3.445
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.160],
      "number_observations_unique": 380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 4.380
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 3.418
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.190],
      "number_observations_unique": 336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 3.930
        },
        {
          "type": "Completeness",
          "value": 90.100
        },
        {
          "type": "Redundancy",
          "value": 3.426
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.270,1.230],
      "number_observations_unique": 366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 4.430
        },
        {
          "type": "Completeness",
          "value": 90.100
        },
        {
          "type": "Redundancy",
          "value": 3.590
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [1.320,1.270],
      "number_observations_unique": 326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 87.600
        },
        {
          "type": "Redundancy",
          "value": 3.442
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [1.370,1.320],
      "number_observations_unique": 327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 4.610
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 3.560
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.370],
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 4.850
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 3.625
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.420],
      "number_observations_unique": 304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 4.250
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 3.559
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.480],
      "number_observations_unique": 306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 5.460
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 3.569
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.560],
      "number_observations_unique": 263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 4.770
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 3.578
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.640],
      "number_observations_unique": 279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 4.740
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 3.337
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.740],
      "number_observations_unique": 234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 5.170
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 3.590
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.860],
      "number_observations_unique": 256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 5.540
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 3.816
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.010],
      "number_observations_unique": 211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 5.600
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 3.640
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.200],
      "number_observations_unique": 203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 5.550
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 3.680
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.460],
      "number_observations_unique": 179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 5.560
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 3.721
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.480,2.840],
      "number_observations_unique": 132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 5.660
        },
        {
          "type": "Completeness",
          "value": 86.800
        },
        {
          "type": "Redundancy",
          "value": 3.402
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.920,3.480],
      "number_observations_unique": 121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 6.030
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.868
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [17.6,4.920],
      "number_observations_unique": 67,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.701
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 17.600 17.600 1.160
High resolution limit [Å] 1.100 4.920 1.130
R(merge) 0.1070 0.0950 0.1310
R(meas) 0.1270 0.1140 0.1560
CC(1/2) 0.988 0.991 0.987
Completeness [%] 89.6 98.5 84.7
Multiplicity 3.5 3.7 3.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
17.600-4.920 0.0950 0.1140 0.991 98.5 3.7
4.920-3.480 0.1050 0.1230 0.991 97.6 3.9
3.480-2.840 0.1010 0.1180 0.989 86.8 3.4
2.840-2.460 0.0890 0.1040 0.992 94.2 3.7
2.460-2.200 0.0980 0.1160 0.988 94.9 3.7
2.200-2.010 0.1060 0.1270 0.980 95.0 3.6
2.010-1.860 0.1200 0.1400 0.980 94.5 3.8
1.860-1.740 0.1070 0.1260 0.982 94.7 3.6
1.740-1.640 0.0960 0.1150 0.990 89.7 3.3
1.640-1.560 0.1140 0.1360 0.977 92.9 3.6
1.560-1.480 0.1100 0.1300 0.979 90.3 3.6
1.480-1.420 0.1040 0.1260 0.978 92.4 3.6
1.420-1.370 0.1300 0.1530 0.980 91.2 3.6
1.370-1.320 0.1310 0.1560 0.975 91.1 3.6
1.320-1.270 0.1150 0.1370 0.983 87.6 3.4
1.270-1.230 0.1360 0.1620 0.984 90.1 3.6
1.230-1.190 0.1250 0.1490 0.982 90.1 3.4
1.190-1.160 0.1320 0.1580 0.976 88.0 3.4
1.160-1.130 0.1310 0.1560 0.987 84.7 3.4
1.130-1.100 0.1320 0.1590 0.981 72.4 3.1