Data quality metrics extracted from 5dz1.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": "d3eab530c9d2ce235e157dd296edf4f4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.316,
    "b": 80.973,
    "c": 58.223,
    "alpha": 90.00,
    "beta": 110.56,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.200],
    "number_observations": 160108,
    "number_observations_unique": 23996,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.129
      },
      {
        "type": "R(meas)",
        "value": 0.140
      },
      {
        "type": "R(pim)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 4.900
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.200],
      "number_observations_unique": 1191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "R(meas)",
          "value": 0.616
        },
        {
          "type": "R(pim)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.240],
      "number_observations_unique": 1207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "R(meas)",
          "value": 0.577
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.853
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.280],
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "R(meas)",
          "value": 0.492
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.320],
      "number_observations_unique": 1212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.488
        },
        {
          "type": "R(pim)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 1174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "R(meas)",
          "value": 0.402
        },
        {
          "type": "R(pim)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.420],
      "number_observations_unique": 1207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.480],
      "number_observations_unique": 1184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.336
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.540],
      "number_observations_unique": 1197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.610],
      "number_observations_unique": 1206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.270
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations_unique": 1179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.770],
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.870],
      "number_observations_unique": 1184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.990],
      "number_observations_unique": 1197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.166
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.120],
      "number_observations_unique": 1206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.290],
      "number_observations_unique": 1215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.490],
      "number_observations_unique": 1201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.760],
      "number_observations_unique": 1198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.140],
      "number_observations_unique": 1207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [5.970,4.740],
      "number_observations_unique": 1210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.970],
      "number_observations_unique": 1245,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.280
High resolution limit [Å] 2.200 5.970 2.240
R(merge) 0.1290 0.0900 0.5320
R(meas) 0.1400 0.0980 0.5770
R(pim) 0.0540 0.0390 0.2220
CC(1/2) - 0.994 0.853
Completeness [%] 99.6 99.2 99.9
Multiplicity 6.7 6.2 6.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.970 0.0900 0.0980 0.0390 0.994 99.2 6.2
5.970-4.740 0.1120 0.1210 0.0460 0.989 99.4 6.9
4.740-4.140 0.1090 0.1180 0.0450 0.990 99.8 6.8
4.140-3.760 0.1060 0.1160 0.0470 0.987 98.3 5.9
3.760-3.490 0.1150 0.1250 0.0480 0.991 99.9 6.7
3.490-3.290 0.1240 0.1350 0.0510 0.988 99.8 6.9
3.290-3.120 0.1430 0.1550 0.0580 0.988 99.9 7.0
3.120-2.990 0.1530 0.1660 0.0620 0.986 100.0 7.1
2.990-2.870 0.1730 0.1860 0.0700 0.980 100.0 7.1
2.870-2.770 0.1830 0.2000 0.0790 0.975 98.2 6.0
2.770-2.690 0.2130 0.2320 0.0910 0.974 99.0 6.3
2.690-2.610 0.2490 0.2700 0.1030 0.966 99.3 6.7
2.610-2.540 0.2710 0.2940 0.1120 0.963 99.8 6.7
2.540-2.480 0.3100 0.3360 0.1270 0.943 99.8 6.8
2.480-2.420 0.3340 0.3620 0.1370 0.942 99.8 6.8
2.420-2.370 0.3710 0.4020 0.1530 0.943 99.8 6.8
2.370-2.320 0.4500 0.4880 0.1850 0.900 99.8 6.8
2.320-2.280 0.4540 0.4920 0.1880 0.895 100.0 6.8
2.280-2.240 0.5320 0.5770 0.2220 0.853 99.9 6.7
2.240-2.200 0.5660 0.6160 0.2400 0.861 99.7 6.5