Data quality metrics extracted from 4opo.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": "acfbdb8182426806f5f4c70e315cb0ec",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.66,
    "b": 58.60,
    "c": 97.17,
    "alpha": 90.00,
    "beta": 107.15,
    "gamma": 90.00
  },
  "wavelengths": [0.97970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.42,1.380],
    "number_observations_unique": 124462,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 12.760
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.420,1.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.930
        },
        {
          "type": "I/SigI",
          "value": 1.710
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.798
        },
        {
          "type": "I/SigI",
          "value": 2.130
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.500,1.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.641
        },
        {
          "type": "I/SigI",
          "value": 2.810
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.535
        },
        {
          "type": "I/SigI",
          "value": 3.420
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.540],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "I/SigI",
          "value": 4.340
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.650,1.590],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "I/SigI",
          "value": 5.310
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 6.430
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.710],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 8.090
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 10.190
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.860],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "I/SigI",
          "value": 11.970
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.950],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 16.040
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.060],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 19.000
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.180],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 21.910
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.330],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 23.820
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.520],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 26.760
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.760],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 30.000
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.090],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 36.110
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.560],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 39.090
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [6.170,4.360],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 39.070
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [46.42,6.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 34.720
        },
        {
          "type": "Completeness",
          "value": 89.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 46.420 46.420 1.450
High resolution limit [Å] 1.380 6.170 1.420
R(merge) 0.0750 0.0290 0.7980
Completeness [%] 99.2 89.5 99.5
Multiplicity 3.7 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
46.420-6.170 0.0290 89.5 -
6.170-4.360 0.0270 97.3 -
4.360-3.560 0.0280 98.8 -
3.560-3.090 0.0290 99.5 -
3.090-2.760 0.0350 99.8 -
2.760-2.520 0.0410 99.7 -
2.520-2.330 0.0490 99.8 -
2.330-2.180 0.0570 99.7 -
2.180-2.060 0.0700 99.6 -
2.060-1.950 0.0890 99.8 -
1.950-1.860 0.1270 99.8 -
1.860-1.780 0.1600 99.7 -
1.780-1.710 0.2140 99.6 -
1.710-1.650 0.2770 99.7 -
1.650-1.590 0.3420 99.7 -
1.590-1.540 0.4250 99.7 -
1.540-1.500 0.5350 99.6 -
1.500-1.450 0.6410 99.6 -
1.450-1.420 0.7980 99.5 -
1.420-1.380 0.9300 96.1 3.6