Data quality metrics extracted from 6up1.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": "888e81570e9cfc505428a3b2ba3c6648",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 65.42,
    "b": 75.25,
    "c": 93.53,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.45860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [58.63,1.830],
    "number_observations_unique": 41032,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.113
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 9.700
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 5.000
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.870,1.830],
      "number_observations": 12491,
      "number_observations_unique": 2471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.479
        },
        {
          "type": "R(meas)",
          "value": 0.530
        },
        {
          "type": "R(pim)",
          "value": 0.224
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.887
        }
      ]
    },
    {
      "resolution_limits": [53.610,8.970],
      "number_observations": 2342,
      "number_observations_unique": 426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 17.000
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 58.630 53.610 53.610
High resolution limit [Å] 1.830 8.970 8.970
R(merge) 0.1010 0.0580 0.0580
R(meas) 0.1130 0.0650 0.0650
R(pim) 0.0480 0.0270 0.0270
CC(1/2) 0.992 0.988 0.988
Completeness [%] 99.1 99.6 99.6
Multiplicity 5.0 5.5 5.5


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
53.610-8.970 0.0580 0.0650 0.0270 0.988 99.6 5.5
1.870-1.830 0.4790 0.5300 0.2240 0.887 97.0 5.1