Data quality metrics extracted from 3peb.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": "aca7cfe52b2f145b6830cfad3d03413c",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 70.503,
    "b": 70.503,
    "c": 160.388,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97937],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.850],
    "number_observations_unique": 20449,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 9.900
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 23.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.850],
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.782
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 15.400
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "number_observations_unique": 965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.658
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 16.800
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.920],
      "number_observations_unique": 1016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.511
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 19.000
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.418
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.900
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.990],
      "number_observations_unique": 1006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.100
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.040],
      "number_observations_unique": 997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.000
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.080],
      "number_observations_unique": 1014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.100
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 1008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.000
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "number_observations_unique": 1009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.900
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.260],
      "number_observations_unique": 1014,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.100
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.330],
      "number_observations_unique": 1007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.100
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.410],
      "number_observations_unique": 1016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.200
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.510],
      "number_observations_unique": 1019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.500
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations_unique": 1026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.500
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.760],
      "number_observations_unique": 1037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.800
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.940],
      "number_observations_unique": 1030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.000
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.160],
      "number_observations_unique": 1046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.100
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.480],
      "number_observations_unique": 1059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 25.800
        }
      ]
    },
    {
      "resolution_limits": [5.020,3.990],
      "number_observations_unique": 1094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 25.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.020],
      "number_observations_unique": 1185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 22.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.920
High resolution limit [Å] 1.850 5.020 1.880
R(merge) 0.0740 0.0660 0.6580
Completeness [%] 99.4 98.8 96.6
Multiplicity 23.8 22.1 16.8


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-5.020 0.0660 98.8 22.1
5.020-3.990 0.0540 99.8 25.1
3.990-3.480 0.0540 99.9 25.8
3.480-3.160 0.0610 100.0 26.1
3.160-2.940 0.0710 100.0 26.0
2.940-2.760 0.0770 100.0 25.8
2.760-2.630 0.0900 100.0 25.5
2.630-2.510 0.1020 100.0 25.5
2.510-2.410 0.1220 100.0 25.2
2.410-2.330 0.1300 100.0 25.1
2.330-2.260 0.1510 100.0 25.1
2.260-2.190 0.1700 100.0 24.9
2.190-2.140 0.1920 100.0 25.0
2.140-2.080 0.2330 100.0 25.1
2.080-2.040 0.2850 100.0 25.0
2.040-1.990 0.3240 100.0 24.1
1.990-1.950 0.4180 100.0 21.9
1.950-1.920 0.5110 99.0 19.0
1.920-1.880 0.6580 96.6 16.8
1.880-1.850 0.7820 94.6 15.4