Data quality metrics extracted from 4pih.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": "435dc1652ff7b1731bf917f3d6a1b792",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 27.35,
    "b": 32.74,
    "c": 40.34,
    "alpha": 69.77,
    "beta": 72.55,
    "gamma": 73.12
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [23.245,1.500],
    "number_observations": 82699,
    "number_observations_unique": 19305,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "R(meas)",
        "value": 0.129
      },
      {
        "type": "I/SigI",
        "value": 8.680
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 4.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.540,1.500],
      "number_observations": 3672,
      "number_observations_unique": 1350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 5.880
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 2.7
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 4274,
      "number_observations_unique": 1361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 6.510
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.580],
      "number_observations": 4625,
      "number_observations_unique": 1359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 7.000
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 4627,
      "number_observations_unique": 1294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 7.200
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 4836,
      "number_observations_unique": 1282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 5272,
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 7.980
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.790],
      "number_observations": 5870,
      "number_observations_unique": 1204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 8.800
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 5899,
      "number_observations_unique": 1172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 9.270
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.940],
      "number_observations": 5365,
      "number_observations_unique": 1110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 9.380
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.020],
      "number_observations": 5104,
      "number_observations_unique": 1070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 9.560
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.120],
      "number_observations": 5068,
      "number_observations_unique": 1012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 9.980
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.240],
      "number_observations": 4750,
      "number_observations_unique": 952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 10.110
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.370],
      "number_observations": 4324,
      "number_observations_unique": 894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 10.090
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations": 4200,
      "number_observations_unique": 865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 10.190
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.740],
      "number_observations": 3758,
      "number_observations_unique": 751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 10.550
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.000],
      "number_observations": 3387,
      "number_observations_unique": 692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 10.560
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.350],
      "number_observations": 2864,
      "number_observations_unique": 606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 10.480
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.870],
      "number_observations": 2300,
      "number_observations_unique": 513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 10.260
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [6.710,4.740],
      "number_observations": 1804,
      "number_observations_unique": 397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 10.240
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [23.245,6.710],
      "number_observations": 700,
      "number_observations_unique": 164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 9.960
        },
        {
          "type": "Completeness",
          "value": 75.200
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 23.245 23.245 1.580
High resolution limit [Å] 1.500 6.710 1.540
R(merge) 0.1150 0.0920 0.0930
R(meas) 0.1290 0.1060 0.1090
Completeness [%] 98.1 75.2 95.4
Multiplicity 4.3 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
23.245-6.710 0.0920 0.1060 75.2 -
6.710-4.740 0.1000 0.1130 98.3 -
4.740-3.870 0.0970 0.1100 96.6 -
3.870-3.350 0.1090 0.1230 99.0 -
3.350-3.000 0.1100 0.1230 99.7 -
3.000-2.740 0.1160 0.1290 99.3 -
2.740-2.540 0.1190 0.1320 99.8 -
2.540-2.370 0.1240 0.1390 98.7 -
2.370-2.240 0.1250 0.1390 99.8 -
2.240-2.120 0.1300 0.1440 100.0 -
2.120-2.020 0.1290 0.1440 99.4 -
2.020-1.940 0.1290 0.1450 99.9 -
1.940-1.860 0.1400 0.1560 99.8 -
1.860-1.790 0.1430 0.1600 99.7 -
1.790-1.730 0.1340 0.1520 99.9 -
1.730-1.680 0.1180 0.1350 98.5 -
1.680-1.630 0.1040 0.1190 97.7 -
1.630-1.580 0.1010 0.1170 97.3 -
1.580-1.540 0.0930 0.1090 95.4 -
1.540-1.500 0.0900 0.1080 93.7 2.7