Data quality metrics extracted from 5sq8.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": "8770c4e009d77e03e0e7526c75bcdada",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.858,
    "b": 88.858,
    "c": 39.435,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.88557],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.430,1.050],
    "number_observations": 912103,
    "number_observations_unique": 142293,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "R(meas)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 9.710
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.410
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.120,1.050],
      "number_observations": 141033,
      "number_observations_unique": 22622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.620
        },
        {
          "type": "R(meas)",
          "value": 1.770
        },
        {
          "type": "I/SigI",
          "value": 0.810
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.234
        },
        {
          "type": "CC(1/2)",
          "value": 0.585
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.120],
      "number_observations": 137987,
      "number_observations_unique": 21593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.880
        },
        {
          "type": "R(meas)",
          "value": 0.960
        },
        {
          "type": "I/SigI",
          "value": 1.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.390
        },
        {
          "type": "CC(1/2)",
          "value": 0.808
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.190],
      "number_observations": 129710,
      "number_observations_unique": 20098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "R(meas)",
          "value": 0.575
        },
        {
          "type": "I/SigI",
          "value": 2.660
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.454
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.290],
      "number_observations": 122559,
      "number_observations_unique": 18582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "R(meas)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 4.350
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.596
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.410],
      "number_observations": 110430,
      "number_observations_unique": 16721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 8.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.604
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.580],
      "number_observations": 97950,
      "number_observations_unique": 14832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 15.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.604
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.230,1.820],
      "number_observations": 77550,
      "number_observations_unique": 12567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 24.690
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.171
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.230],
      "number_observations": 60362,
      "number_observations_unique": 9769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 32.590
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.179
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [44.430,3.150],
      "number_observations": 34522,
      "number_observations_unique": 5509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 36.770
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.266
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 44.430 44.430 1.190
High resolution limit [Å] 1.050 3.150 1.120
R(merge) 0.0690 0.0400 0.8800
R(meas) 0.0750 0.0440 0.9600
CC(1/2) 0.999 0.999 0.808
Completeness [%] 99.7 99.7 100.0
Multiplicity 6.4 6.3 6.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
44.430-3.150 0.0400 0.0440 0.999 99.7 6.3
3.150-2.230 0.0570 0.0620 0.997 99.7 6.2
2.230-1.820 0.0730 0.0800 0.996 99.8 6.2
1.820-1.580 0.1080 0.1170 0.994 100.0 6.6
1.580-1.410 0.1830 0.1990 0.989 100.0 6.6
1.410-1.290 0.3250 0.3540 0.970 99.9 6.6
1.290-1.190 0.5270 0.5750 0.929 99.9 6.5
1.190-1.120 0.8800 0.9600 0.808 100.0 6.4
1.120-1.050 1.6200 1.7700 0.585 98.6 6.2