Data quality metrics extracted from 5sqa.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": "644a000f3803c05c9219528512f03822",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.747,
    "b": 88.747,
    "c": 39.369,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.88557],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.690,1.050],
    "number_observations": 920109,
    "number_observations_unique": 141674,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.034
      },
      {
        "type": "R(meas)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 22.370
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 6.495
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.120,1.050],
      "number_observations": 143201,
      "number_observations_unique": 22712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.563
        },
        {
          "type": "R(meas)",
          "value": 0.615
        },
        {
          "type": "I/SigI",
          "value": 2.980
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.305
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.120],
      "number_observations": 138328,
      "number_observations_unique": 21459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "I/SigI",
          "value": 5.170
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.446
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.190],
      "number_observations": 129516,
      "number_observations_unique": 19983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 8.080
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.481
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.290],
      "number_observations": 122094,
      "number_observations_unique": 18430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 12.140
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.625
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.410],
      "number_observations": 111230,
      "number_observations_unique": 16725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 20.520
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.651
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.580],
      "number_observations": 98133,
      "number_observations_unique": 14717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 34.830
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.668
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.230,1.820],
      "number_observations": 79832,
      "number_observations_unique": 12486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 53.340
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.394
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.230],
      "number_observations": 62970,
      "number_observations_unique": 9697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 68.720
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.494
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [39.690,3.150],
      "number_observations": 34805,
      "number_observations_unique": 5465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 76.400
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.369
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.690 39.690 1.190
High resolution limit [Å] 1.050 3.150 1.120
R(merge) 0.0340 0.0200 0.3190
R(meas) 0.0370 0.0210 0.3480
CC(1/2) 1.000 1.000 0.977
Completeness [%] 99.6 99.1 99.8
Multiplicity 6.5 6.4 6.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
39.690-3.150 0.0200 0.0210 1.000 99.1 6.4
3.150-2.230 0.0250 0.0270 0.999 99.4 6.5
2.230-1.820 0.0320 0.0350 0.999 99.6 6.4
1.820-1.580 0.0480 0.0520 0.999 99.7 6.7
1.580-1.410 0.0800 0.0870 0.997 99.9 6.7
1.410-1.290 0.1330 0.1440 0.995 99.7 6.6
1.290-1.190 0.2010 0.2190 0.990 99.7 6.5
1.190-1.120 0.3190 0.3480 0.977 99.8 6.4
1.120-1.050 0.5630 0.6150 0.940 99.2 6.3