Data quality metrics extracted from 9ass.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": "4fd7d13e6756072e8345654a439de994",
  "space_group_name": "F 2 2 2",
  "unit_cell": {
    "a": 94.621,
    "b": 127.383,
    "c": 148.675,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.75],
    "number_observations": 447621,
    "number_observations_unique": 44585,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.205
      },
      {
        "type": "R(meas)",
        "value": 0.215
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 9.3
      },
      {
        "type": "Completeness",
        "value": 99.4
      },
      {
        "type": "Redundancy",
        "value": 10.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.809
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.81,1.75],
      "number_observations_unique": 4342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.560
        },
        {
          "type": "R(meas)",
          "value": 1.692
        },
        {
          "type": "R(pim)",
          "value": 0.641
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 5.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.580
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.81],
      "number_observations_unique": 4439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.241
        },
        {
          "type": "R(meas)",
          "value": 1.322
        },
        {
          "type": "R(pim)",
          "value": 0.448
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 7.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.751
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.89],
      "number_observations_unique": 4415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.944
        },
        {
          "type": "R(meas)",
          "value": 0.999
        },
        {
          "type": "R(pim)",
          "value": 0.323
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 8.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [2.07,1.97],
      "number_observations_unique": 4421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.757
        },
        {
          "type": "R(meas)",
          "value": 0.805
        },
        {
          "type": "R(pim)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 9.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.156
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.07],
      "number_observations_unique": 4417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "R(meas)",
          "value": 0.625
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 9.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.20],
      "number_observations_unique": 4474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.445
        },
        {
          "type": "R(meas)",
          "value": 0.466
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 11.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.38],
      "number_observations_unique": 4466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 12.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.61],
      "number_observations_unique": 4462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.259
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 11.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.77,2.99],
      "number_observations_unique": 4518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 12.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.77],
      "number_observations_unique": 4631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 12.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.890
High resolution limit [Å] 1.750 3.770 1.810
R(merge) 0.2050 0.1070 1.2410
R(meas) 0.2150 0.1120 1.3220
R(pim) 0.0640 0.0320 0.4480
CC(1/2) 0.809 0.991 0.751
Completeness [%] 99.4 99.7 99.6
Multiplicity 10.0 12.2 7.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-3.770 0.1070 0.1120 0.0320 0.991 99.7 12.2
3.770-2.990 0.1470 0.1540 0.0440 0.992 99.3 12.1
2.990-2.610 0.2480 0.2590 0.0740 0.985 99.7 11.9
2.610-2.380 0.3090 0.3230 0.0920 0.978 99.9 12.1
2.380-2.200 0.4450 0.4660 0.1360 0.970 100.0 11.6
2.200-2.070 0.5920 0.6250 0.1980 0.930 98.7 9.5
2.070-1.970 0.7570 0.8050 0.2660 0.156 99.5 9.4
1.970-1.890 0.9440 0.9990 0.3230 0.866 99.8 8.6
1.890-1.810 1.2410 1.3220 0.4480 0.751 99.6 7.2
1.810-1.750 1.5600 1.6920 0.6410 0.580 97.8 5.5