Data quality metrics extracted from 3b81.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": "db67d63bf1041179f4a9757a71f57edb",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 89.967,
    "b": 89.967,
    "c": 70.274,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97980,0.95370,0.97960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.988,2.10],
    "number_observations_unique": 17429,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 6.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.10],
      "number_observations": 8668,
      "number_observations_unique": 1282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.983
        },
        {
          "type": "I/SigI",
          "value": 0.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.15],
      "number_observations": 8210,
      "number_observations_unique": 1208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.771
        },
        {
          "type": "I/SigI",
          "value": 0.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.21],
      "number_observations": 7544,
      "number_observations_unique": 1198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.741
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.28],
      "number_observations": 7866,
      "number_observations_unique": 1165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.501
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.35],
      "number_observations": 7703,
      "number_observations_unique": 1144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.445
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.42],
      "number_observations": 7304,
      "number_observations_unique": 1085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.60,2.51],
      "number_observations": 7104,
      "number_observations_unique": 1056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.60],
      "number_observations": 6553,
      "number_observations_unique": 1012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.71],
      "number_observations": 6606,
      "number_observations_unique": 989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.83],
      "number_observations": 6231,
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.97],
      "number_observations": 5876,
      "number_observations_unique": 891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.13],
      "number_observations": 5616,
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 9.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.32],
      "number_observations": 5107,
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.55],
      "number_observations": 4696,
      "number_observations_unique": 744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [4.20,3.83],
      "number_observations": 4290,
      "number_observations_unique": 701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 12.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.10
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.20],
      "number_observations": 3862,
      "number_observations_unique": 644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 12.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [5.42,4.70],
      "number_observations": 3182,
      "number_observations_unique": 575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    },
    {
      "resolution_limits": [6.64,5.42],
      "number_observations": 3002,
      "number_observations_unique": 494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.10
        }
      ]
    },
    {
      "resolution_limits": [9.39,6.64],
      "number_observations": 2414,
      "number_observations_unique": 390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 18.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    },
    {
      "resolution_limits": [29.988,9.39],
      "number_observations": 1322,
      "number_observations_unique": 244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 23.2
        },
        {
          "type": "Completeness",
          "value": 97.10
        },
        {
          "type": "Redundancy",
          "value": 5.40
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 29.988 29.988 2.210
High resolution limit [Å] 2.100 9.390 2.150
R(merge) 0.0890 0.0270 0.7710
Completeness [%] 100.0 97.1 100.0
Multiplicity 6.5 5.4 6.8


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
29.988-9.390 0.0270 97.1 5.4
9.390-6.640 0.0340 100.0 6.2
6.640-5.420 0.0690 100.0 6.1
5.420-4.700 0.0660 100.0 5.5
4.700-4.200 0.0510 100.0 6.0
4.200-3.830 0.0510 100.0 6.1
3.830-3.550 0.0580 100.0 6.3
3.550-3.320 0.0700 100.0 6.3
3.320-3.130 0.0750 100.0 6.5
3.130-2.970 0.1020 100.0 6.6
2.970-2.830 0.1400 100.0 6.7
2.830-2.710 0.1710 100.0 6.7
2.710-2.600 0.2170 100.0 6.5
2.600-2.510 0.2760 100.0 6.7
2.510-2.420 0.3200 100.0 6.7
2.420-2.350 0.4450 100.0 6.7
2.350-2.280 0.5010 100.0 6.8
2.280-2.210 0.7410 100.0 6.3
2.210-2.150 0.7710 100.0 6.8
2.150-2.100 0.9830 100.0 6.8