Data quality metrics extracted from 6e68.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": "da7aecef62daef4c0fbf6ac572114ab1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 60.464,
    "b": 106.410,
    "c": 82.745,
    "alpha": 90.00,
    "beta": 96.55,
    "gamma": 90.00
  },
  "wavelengths": [0.97620],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [65.054,1.500],
    "number_observations": 555921,
    "number_observations_unique": 160628,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "R(meas)",
        "value": 0.139
      },
      {
        "type": "R(pim)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 9.300
      },
      {
        "type": "Completeness",
        "value": 97.000
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.500],
      "number_observations": 54222,
      "number_observations_unique": 19712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.108
        },
        {
          "type": "R(meas)",
          "value": 1.368
        },
        {
          "type": "R(pim)",
          "value": 0.789
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 82.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.580],
      "number_observations": 75839,
      "number_observations_unique": 22577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.855
        },
        {
          "type": "R(meas)",
          "value": 1.018
        },
        {
          "type": "R(pim)",
          "value": 0.547
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.680],
      "number_observations": 74913,
      "number_observations_unique": 21328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.586
        },
        {
          "type": "R(meas)",
          "value": 0.692
        },
        {
          "type": "R(pim)",
          "value": 0.366
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.790],
      "number_observations": 66302,
      "number_observations_unique": 19920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.426
        },
        {
          "type": "R(pim)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 1.900
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.120,1.940],
      "number_observations": 65002,
      "number_observations_unique": 18382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.120],
      "number_observations": 62759,
      "number_observations_unique": 16649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.370],
      "number_observations": 55309,
      "number_observations_unique": 14700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 7.800
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.350,2.740],
      "number_observations": 46390,
      "number_observations_unique": 12443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 12.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.350],
      "number_observations": 35436,
      "number_observations_unique": 9570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [65.054,4.740],
      "number_observations": 19749,
      "number_observations_unique": 5347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 19.500
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 65.054 65.054 1.680
High resolution limit [Å] 1.500 4.740 1.580
R(merge) 0.1170 0.0310 0.8550
R(meas) 0.1390 0.0360 1.0180
R(pim) 0.0740 0.0190 0.5470
Completeness [%] 97.0 99.4 98.7
Multiplicity 3.5 3.7 3.4


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

Resolution [Å] R(merge) R(meas) R(pim) Completeness [%] Multiplicity
65.054-4.740 0.0310 0.0360 0.0190 99.4 3.7
4.740-3.350 0.0330 0.0390 0.0200 99.4 3.7
3.350-2.740 0.0530 0.0620 0.0320 99.7 3.7
2.740-2.370 0.0870 0.1020 0.0520 99.8 3.8
2.370-2.120 0.1270 0.1480 0.0760 99.8 3.8
2.120-1.940 0.2050 0.2410 0.1270 99.7 3.5
1.940-1.790 0.3570 0.4260 0.2310 99.6 3.3
1.790-1.680 0.5860 0.6920 0.3660 99.3 3.5
1.680-1.580 0.8550 1.0180 0.5470 98.7 3.4
1.580-1.500 1.1080 1.3680 0.7890 82.2 2.8