Data quality metrics extracted from 5squ.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": "0509c8a3f83ec7870766137681ef94ed",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.773,
    "b": 88.773,
    "c": 39.507,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.88560],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.700,1.050],
    "number_observations": 921492,
    "number_observations_unique": 142858,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "R(meas)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 17.350
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.450
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.120,1.050],
      "number_observations": 143969,
      "number_observations_unique": 22924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.431
        },
        {
          "type": "R(meas)",
          "value": 0.470
        },
        {
          "type": "I/SigI",
          "value": 2.870
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.280
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.120],
      "number_observations": 139389,
      "number_observations_unique": 21613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 4.950
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.449
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.190],
      "number_observations": 130774,
      "number_observations_unique": 20175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 7.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.482
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.290],
      "number_observations": 122800,
      "number_observations_unique": 18565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 11.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.615
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.410],
      "number_observations": 111072,
      "number_observations_unique": 16783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 18.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.618
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.580],
      "number_observations": 97901,
      "number_observations_unique": 14862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 28.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.587
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.230,1.820],
      "number_observations": 78412,
      "number_observations_unique": 12596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 38.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.225
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.230],
      "number_observations": 62259,
      "number_observations_unique": 9807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 45.280
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.348
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [39.700,3.150],
      "number_observations": 34914,
      "number_observations_unique": 5532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 48.320
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.311
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.700 39.700 1.190
High resolution limit [Å] 1.050 3.150 1.120
R(merge) 0.0420 0.0300 0.2550
R(meas) 0.0460 0.0330 0.2770
CC(1/2) 0.999 0.999 0.982
Completeness [%] 99.9 99.8 100.0
Multiplicity 6.5 6.3 6.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
39.700-3.150 0.0300 0.0330 0.999 99.8 6.3
3.150-2.230 0.0380 0.0410 0.999 99.9 6.3
2.230-1.820 0.0450 0.0490 0.998 100.0 6.2
1.820-1.580 0.0570 0.0620 0.998 100.0 6.6
1.580-1.410 0.0790 0.0860 0.997 100.0 6.6
1.410-1.290 0.1150 0.1250 0.995 100.0 6.6
1.290-1.190 0.1630 0.1780 0.992 100.0 6.5
1.190-1.120 0.2550 0.2770 0.982 100.0 6.4
1.120-1.050 0.4310 0.4700 0.948 99.8 6.3