Data quality metrics extracted from 2p8i.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": "6c25f1337a4b72d1a4ffb1a35dc42ce8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 43.835,
    "b": 138.772,
    "c": 44.046,
    "alpha": 90.00,
    "beta": 98.43,
    "gamma": 90.00
  },
  "wavelengths": [0.98086],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.002,1.40],
    "number_observations_unique": 85722,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 6.900
      },
      {
        "type": "Completeness",
        "value": 85.000
      },
      {
        "type": "Redundancy",
        "value": 3.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.44,1.40],
      "number_observations": 13215,
      "number_observations_unique": 6121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.466
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 82.30
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [1.48,1.44],
      "number_observations": 18989,
      "number_observations_unique": 6048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 83.10
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.48],
      "number_observations": 19014,
      "number_observations_unique": 5860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.343
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 82.80
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.52],
      "number_observations": 18549,
      "number_observations_unique": 5695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 83.10
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.57],
      "number_observations": 18084,
      "number_observations_unique": 5534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 82.90
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.62],
      "number_observations": 17378,
      "number_observations_unique": 5309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 83.00
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.67],
      "number_observations": 16716,
      "number_observations_unique": 5092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 82.50
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.74],
      "number_observations": 16293,
      "number_observations_unique": 4942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 82.80
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.81],
      "number_observations": 15656,
      "number_observations_unique": 4747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 82.60
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.89],
      "number_observations": 15048,
      "number_observations_unique": 4547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 83.00
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [2.09,1.98],
      "number_observations": 14414,
      "number_observations_unique": 4323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 83.00
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.09],
      "number_observations": 13693,
      "number_observations_unique": 4083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 83.00
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.21],
      "number_observations": 13061,
      "number_observations_unique": 3891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 84.20
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.37],
      "number_observations": 12407,
      "number_observations_unique": 3732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 86.40
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.56],
      "number_observations": 11558,
      "number_observations_unique": 3518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 88.90
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.80],
      "number_observations": 10828,
      "number_observations_unique": 3376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 11.4
        },
        {
          "type": "Completeness",
          "value": 93.30
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.61,3.13],
      "number_observations": 9848,
      "number_observations_unique": 3101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [4.43,3.61],
      "number_observations": 8482,
      "number_observations_unique": 2663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 14.0
        },
        {
          "type": "Completeness",
          "value": 98.00
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [6.26,4.43],
      "number_observations": 6566,
      "number_observations_unique": 2049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 14.6
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [30.00,6.26],
      "number_observations": 3474,
      "number_observations_unique": 1091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 15.6
        },
        {
          "type": "Completeness",
          "value": 95.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 30.002 30.000 1.480
High resolution limit [Å] 1.400 6.260 1.440
R(merge) 0.0710 0.0370 0.4320
Completeness [%] 85.0 95.6 83.1
Multiplicity 3.2 3.2 3.1


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
30.000-6.260 0.0370 95.6 3.2
6.260-4.430 0.0400 98.1 3.2
4.430-3.610 0.0450 98.0 3.2
3.610-3.130 0.0480 97.6 3.2
3.130-2.800 0.0540 93.3 3.2
2.800-2.560 0.0590 88.9 3.3
2.560-2.370 0.0640 86.4 3.3
2.370-2.210 0.0730 84.2 3.4
2.210-2.090 0.0750 83.0 3.4
2.090-1.980 0.0860 83.0 3.3
1.980-1.890 0.1020 83.0 3.3
1.890-1.810 0.1190 82.6 3.3
1.810-1.740 0.1480 82.8 3.3
1.740-1.670 0.1860 82.5 3.3
1.670-1.620 0.2180 83.0 3.3
1.620-1.570 0.2530 82.9 3.3
1.570-1.520 0.2910 83.1 3.3
1.520-1.480 0.3430 82.8 3.2
1.480-1.440 0.4320 83.1 3.1
1.440-1.400 0.4660 82.3 2.2