Data quality metrics extracted from 6w3a.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": "d00cf6489f0d4ed091e1e1801eb61f99",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 77.114,
    "b": 82.387,
    "c": 164.027,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [82.013,2.606],
    "number_observations": 170557,
    "number_observations_unique": 25334,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.148
      },
      {
        "type": "R(meas)",
        "value": 0.160
      },
      {
        "type": "R(pim)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 10.400
      },
      {
        "type": "Completeness",
        "value": 91.500
      },
      {
        "type": "Redundancy",
        "value": 6.700
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.837,2.606],
      "number_observations": 8877,
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.227
        },
        {
          "type": "R(meas)",
          "value": 1.325
        },
        {
          "type": "R(pim)",
          "value": 0.494
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 51.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.731
        }
      ]
    },
    {
      "resolution_limits": [82.013,7.887],
      "number_observations": 7947,
      "number_observations_unique": 1266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 35.900
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell
Low resolution limit [Å] 82.013 82.013
High resolution limit [Å] 2.606 7.887
R(merge) 0.1480 0.0300
R(meas) 0.1600 0.0330
R(pim) 0.0610 0.0130
CC(1/2) 0.998 0.999
Completeness [%] 91.5 96.8
Multiplicity 6.7 6.3


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
82.013-7.887 0.0300 0.0330 0.0130 0.999 96.8 6.3
2.837-2.606 1.2270 1.3250 0.4940 0.731 51.0 7.0