Data quality metrics extracted from 4z1q.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": "9503ff5347eb7d26958a200c5dcb7a69",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 30.293,
    "b": 39.501,
    "c": 57.230,
    "alpha": 83.07,
    "beta": 75.35,
    "gamma": 89.85
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.3990],
    "number_observations": 75841,
    "number_observations_unique": 42635,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.100
      },
      {
        "type": "R(pim)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 10.900
      },
      {
        "type": "Completeness",
        "value": 84.900
      },
      {
        "type": "Redundancy",
        "value": 1.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.450,1.399],
      "number_observations_unique": 2749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "R(meas)",
          "value": 0.606
        },
        {
          "type": "R(pim)",
          "value": 0.428
        },
        {
          "type": "Completeness",
          "value": 54.600
        },
        {
          "type": "Redundancy",
          "value": 1.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.617
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.450],
      "number_observations_unique": 3140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "R(meas)",
          "value": 0.573
        },
        {
          "type": "R(pim)",
          "value": 0.405
        },
        {
          "type": "Completeness",
          "value": 62.000
        },
        {
          "type": "Redundancy",
          "value": 1.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.646
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.510],
      "number_observations_unique": 3737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "R(meas)",
          "value": 0.569
        },
        {
          "type": "R(pim)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 75.300
        },
        {
          "type": "Redundancy",
          "value": 1.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.627
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.580],
      "number_observations_unique": 4540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "R(meas)",
          "value": 0.606
        },
        {
          "type": "R(pim)",
          "value": 0.428
        },
        {
          "type": "Completeness",
          "value": 90.000
        },
        {
          "type": "Redundancy",
          "value": 1.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.600
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.660],
      "number_observations_unique": 4766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "R(meas)",
          "value": 0.463
        },
        {
          "type": "R(pim)",
          "value": 0.327
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.738
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.760],
      "number_observations_unique": 4821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.900],
      "number_observations_unique": 4806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.090],
      "number_observations_unique": 4806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.390],
      "number_observations_unique": 4653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.020],
      "number_observations_unique": 4617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.510
High resolution limit [Å] 1.399 3.020 1.450
R(merge) 0.0710 0.0350 0.4050
R(meas) 0.1000 0.0500 0.5730
R(pim) 0.0710 0.0350 0.4050
CC(1/2) - 0.993 0.646
Completeness [%] 84.9 92.2 62.0
Multiplicity 1.8 2.0 1.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-3.020 0.0350 0.0500 0.0350 0.993 92.2 2.0
3.020-2.390 0.0540 0.0770 0.0540 0.989 92.2 2.0
2.390-2.090 0.0780 0.1100 0.0780 0.978 95.7 1.9
2.090-1.900 0.1230 0.1730 0.1230 0.949 95.9 2.0
1.900-1.760 0.1980 0.2800 0.1980 0.883 95.7 2.0
1.760-1.660 0.3270 0.4630 0.3270 0.738 95.1 2.0
1.660-1.580 0.4280 0.6060 0.4280 0.600 90.0 1.7
1.580-1.510 0.4030 0.5690 0.4030 0.627 75.3 1.4
1.510-1.450 0.4050 0.5730 0.4050 0.646 62.0 1.2
1.450-1.399 0.4280 0.6060 0.4280 0.617 54.6 1.1