Data quality metrics extracted from 4z78.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": "dd909e7990bf2b39dd263b52e6d5884e",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 46.17,
    "b": 151.57,
    "c": 182.23,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91730],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [182.230,2.304],
    "number_observations": 418482,
    "number_observations_unique": 57725,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.127
      },
      {
        "type": "R(meas)",
        "value": 0.148
      },
      {
        "type": "R(pim)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 10.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.360,2.300],
      "number_observations": 30238,
      "number_observations_unique": 4165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.929
        },
        {
          "type": "R(pim)",
          "value": 0.399
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.360],
      "number_observations": 30842,
      "number_observations_unique": 4122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.785
        },
        {
          "type": "R(pim)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.430],
      "number_observations": 29221,
      "number_observations_unique": 3940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.699
        },
        {
          "type": "R(pim)",
          "value": 0.298
        },
        {
          "type": "I/SigI",
          "value": 1.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.500],
      "number_observations": 28084,
      "number_observations_unique": 3906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.601
        },
        {
          "type": "R(pim)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.580],
      "number_observations": 26582,
      "number_observations_unique": 3734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.492
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.660],
      "number_observations": 27008,
      "number_observations_unique": 3655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.750],
      "number_observations": 25000,
      "number_observations_unique": 3538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.860],
      "number_observations": 24597,
      "number_observations_unique": 3376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.980],
      "number_observations": 24130,
      "number_observations_unique": 3274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.110],
      "number_observations": 22803,
      "number_observations_unique": 3116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 4.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.260],
      "number_observations": 21064,
      "number_observations_unique": 2974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 6.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.440],
      "number_observations": 21025,
      "number_observations_unique": 2822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 7.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.640],
      "number_observations": 18961,
      "number_observations_unique": 2680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.900],
      "number_observations": 18945,
      "number_observations_unique": 2500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 9.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.210],
      "number_observations": 16913,
      "number_observations_unique": 2297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 10.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [5.150,4.610],
      "number_observations": 15048,
      "number_observations_unique": 2105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [5.950,5.150],
      "number_observations": 13120,
      "number_observations_unique": 1860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [7.290,5.950],
      "number_observations": 11661,
      "number_observations_unique": 1606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [10.310,7.290],
      "number_observations": 8541,
      "number_observations_unique": 1274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 11.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [182.230,10.310],
      "number_observations": 4699,
      "number_observations_unique": 781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 182.230 182.230 2.430
High resolution limit [Å] 2.304 10.310 2.360
R(merge) 0.1270 0.0410 0.7850
R(meas) 0.1480 - -
R(pim) 0.0550 0.0190 0.3320
Completeness [%] 100.0 99.8 100.0
Multiplicity 7.2 6.0 7.5


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

Resolution [Å] R(merge) R(pim) Completeness [%] Multiplicity
182.230-10.310 0.0410 0.0190 99.8 6.0
10.310-7.290 0.0470 0.0200 100.0 6.7
7.290-5.950 0.0670 0.0280 100.0 7.3
5.950-5.150 0.0630 0.0270 100.0 7.1
5.150-4.610 0.0610 0.0260 99.9 7.1
4.610-4.210 0.0610 0.0250 100.0 7.4
4.210-3.900 0.0680 0.0280 100.0 7.6
3.900-3.640 0.0780 0.0340 100.0 7.1
3.640-3.440 0.0900 0.0380 100.0 7.5
3.440-3.260 0.1160 0.0510 100.0 7.1
3.260-3.110 0.1470 0.0640 100.0 7.3
3.110-2.980 0.1910 0.0820 100.0 7.4
2.980-2.860 0.2550 0.1090 99.9 7.3
2.860-2.750 0.3160 0.1380 100.0 7.1
2.750-2.660 0.3970 0.1700 100.0 7.4
2.660-2.580 0.4920 0.2150 100.0 7.1
2.580-2.500 0.6010 0.2620 99.9 7.2
2.500-2.430 0.6990 0.2980 100.0 7.4
2.430-2.360 0.7850 0.3320 100.0 7.5
2.360-2.300 0.9290 0.3990 100.0 7.3