Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4wuv.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": "4cb9d9bb88856aa86bbb928cd7a082c7",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 67.976,
    "b": 138.382,
    "c": 115.942,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,1.550],
    "number_observations": 644817,
    "number_observations_unique": 79010,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 9.300
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 8.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.580,1.550],
      "number_observations_unique": 3933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.893
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.580],
      "number_observations_unique": 3923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.743
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.610],
      "number_observations_unique": 3922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.671
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.640],
      "number_observations_unique": 3903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.567
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.670],
      "number_observations_unique": 3929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.750,1.710],
      "number_observations_unique": 3924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.750],
      "number_observations_unique": 3939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations_unique": 3941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.840],
      "number_observations_unique": 3904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.890],
      "number_observations_unique": 3925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.950],
      "number_observations_unique": 3948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.020],
      "number_observations_unique": 3936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations_unique": 3980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.200],
      "number_observations_unique": 3951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.320],
      "number_observations_unique": 3934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.460],
      "number_observations_unique": 3995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.650],
      "number_observations_unique": 3984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [3.340,2.920],
      "number_observations_unique": 3999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.340],
      "number_observations_unique": 4045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [100.000,4.210],
      "number_observations_unique": 3995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	1.610
High resolution limit [Å]	1.550	4.210	1.580
R(merge)	0.0980	0.0340	0.7430
Completeness [%]	99.7	95.1	100.0
Multiplicity	8.2	7.6	8.0

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
100.000	-	4.210	0.0340	95.1	7.6
4.210	-	3.340	0.0390	99.8	8.2
3.340	-	2.920	0.0830	100.0	8.3
2.920	-	2.650	0.1040	100.0	8.3
2.650	-	2.460	0.0930	100.0	8.3
2.460	-	2.320	0.0770	100.0	8.3
2.320	-	2.200	0.0790	100.0	8.3
2.200	-	2.100	0.0930	100.0	8.3
2.100	-	2.020	0.1140	100.0	8.3
2.020	-	1.950	0.1470	100.0	8.3
1.950	-	1.890	0.1930	100.0	8.2
1.890	-	1.840	0.2370	100.0	8.2
1.840	-	1.790	0.2840	100.0	8.2
1.790	-	1.750	0.3600	100.0	8.1
1.750	-	1.710	0.4120	100.0	8.1
1.710	-	1.670	0.5160	100.0	8.1
1.670	-	1.640	0.5670	100.0	8.1
1.640	-	1.610	0.6710	100.0	8.0
1.610	-	1.580	0.7430	100.0	8.0
1.580	-	1.550	0.8930	100.0	8.0