Data quality metrics extracted from 3pr8.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": "74190d0974109f4950e5ce5ea9119785",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 48.032,
    "b": 66.012,
    "c": 88.853,
    "alpha": 89.92,
    "beta": 85.55,
    "gamma": 86.50
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,1.800],
    "number_observations_unique": 97182,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 10.700
      },
      {
        "type": "Completeness",
        "value": 96.800
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.800],
      "number_observations_unique": 4845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 4759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 4856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.900],
      "number_observations_unique": 4850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.940],
      "number_observations_unique": 4805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.980],
      "number_observations_unique": 4845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.030],
      "number_observations_unique": 4895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.080],
      "number_observations_unique": 4800,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.130],
      "number_observations_unique": 4872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.200],
      "number_observations_unique": 4876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.270],
      "number_observations_unique": 4820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.350],
      "number_observations_unique": 4882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.440],
      "number_observations_unique": 4924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.550],
      "number_observations_unique": 4867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.690],
      "number_observations_unique": 4902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.860],
      "number_observations_unique": 4883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.080],
      "number_observations_unique": 4939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.390],
      "number_observations_unique": 4911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [4.880,3.880],
      "number_observations_unique": 4909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [40.000,4.880],
      "number_observations_unique": 4742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 40.000 40.000 1.860
High resolution limit [Å] 1.800 4.880 1.830
R(merge) 0.0800 0.0640 0.3200
Completeness [%] 96.8 94.4 95.8
Multiplicity 2.2 2.2 2.2


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
40.000-4.880 0.0640 94.4 2.2
4.880-3.880 0.0560 98.1 2.1
3.880-3.390 0.0590 97.9 2.1
3.390-3.080 0.0680 97.9 2.1
3.080-2.860 0.0750 97.8 2.2
2.860-2.690 0.0860 97.7 2.1
2.690-2.550 0.0930 97.4 2.2
2.550-2.440 0.0940 97.5 2.2
2.440-2.350 0.1030 97.5 2.2
2.350-2.270 0.1070 97.0 2.2
2.270-2.200 0.1140 96.7 2.2
2.200-2.130 0.1310 96.9 2.2
2.130-2.080 0.1410 96.6 2.2
2.080-2.030 0.1560 96.4 2.2
2.030-1.980 0.1910 96.8 2.2
1.980-1.940 0.2110 96.4 2.2
1.940-1.900 0.2370 96.0 2.2
1.900-1.860 0.2910 96.3 2.2
1.860-1.830 0.3200 95.8 2.2
1.830-1.800 0.3760 95.8 2.2