Data quality metrics extracted from 5u1s.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": "27456a4e9dab04529f56c89883505b25",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 126.300,
    "b": 126.300,
    "c": 273.862,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations": 533070,
    "number_observations_unique": 51156,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.144
      },
      {
        "type": "R(meas)",
        "value": 0.140
      },
      {
        "type": "R(pim)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 6.300
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 10.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.110,3.000],
      "number_observations_unique": 4991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.992
        },
        {
          "type": "R(meas)",
          "value": 0.687
        },
        {
          "type": "R(pim)",
          "value": 0.723
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.480
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "number_observations_unique": 5090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.650
        },
        {
          "type": "R(meas)",
          "value": 0.425
        },
        {
          "type": "R(pim)",
          "value": 0.509
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.662
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.230],
      "number_observations_unique": 5015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "R(meas)",
          "value": 0.263
        },
        {
          "type": "R(pim)",
          "value": 0.333
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.834
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.380],
      "number_observations_unique": 5053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.187
        },
        {
          "type": "R(pim)",
          "value": 0.217
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.560],
      "number_observations_unique": 5079,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.780],
      "number_observations_unique": 5137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.070],
      "number_observations_unique": 5093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.480],
      "number_observations_unique": 5111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.130],
      "number_observations_unique": 5196,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.460],
      "number_observations_unique": 5391,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.230
High resolution limit [Å] 3.000 6.460 3.110
R(merge) 0.1440 - 0.6500
R(meas) 0.1400 - 0.4250
R(pim) 0.0500 0.0170 0.5090
CC(1/2) - 0.999 0.662
Completeness [%] 99.8 99.2 99.9
Multiplicity 10.4 12.3 8.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.460 - - 0.0170 0.999 99.2 12.3
6.460-5.130 - - 0.0420 0.993 99.8 12.5
5.130-4.480 0.0580 - 0.0400 0.993 100.0 12.3
4.480-4.070 0.1520 0.0600 0.0540 0.989 100.0 11.5
4.070-3.780 0.1430 0.1580 0.0800 0.983 100.0 10.6
3.780-3.560 0.1790 0.1490 0.1330 0.962 100.0 9.9
3.560-3.380 0.2510 0.1870 0.2170 0.919 100.0 9.5
3.380-3.230 0.4030 0.2630 0.3330 0.834 99.9 9.2
3.230-3.110 0.6500 0.4250 0.5090 0.662 99.9 8.7
3.110-3.000 0.9920 0.6870 0.7230 0.480 99.6 7.6