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

Data quality metrics extracted from 4o8x.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": "0d61027fb95ab7fc75cd4ca6d4da400d",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 70.296,
    "b": 70.296,
    "c": 198.912,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.11587],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.670,1.990],
    "number_observations_unique": 34967,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 8.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.020,1.990],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.710
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.020],
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.577
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.060],
      "number_observations_unique": 1681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.497
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 1710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 1716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.190],
      "number_observations_unique": 1704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.240],
      "number_observations_unique": 1713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.300],
      "number_observations_unique": 1714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.360],
      "number_observations_unique": 1733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.430],
      "number_observations_unique": 1739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.510],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.600],
      "number_observations_unique": 1747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.700],
      "number_observations_unique": 1739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.820],
      "number_observations_unique": 1747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.970],
      "number_observations_unique": 1759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.160],
      "number_observations_unique": 1761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.400],
      "number_observations_unique": 1795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.900
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.740],
      "number_observations_unique": 1798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [5.400,4.290],
      "number_observations_unique": 1844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [49.670,5.400],
      "number_observations_unique": 1971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	49.670	49.670	2.060
High resolution limit [Å]	1.990	5.400	2.020
R(merge)	0.0760	0.0300	0.5770
Completeness [%]	99.3	99.3	98.7
Multiplicity	8.0	7.3	8.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
49.670	-	5.400	0.0300	99.3	7.3
5.400	-	4.290	0.0340	99.4	7.5
4.290	-	3.740	0.0450	99.8	7.7
3.740	-	3.400	0.0600	99.7	7.9
3.400	-	3.160	0.0670	99.8	8.0
3.160	-	2.970	0.0730	99.7	8.1
2.970	-	2.820	0.0870	99.5	8.1
2.820	-	2.700	0.1030	99.5	8.1
2.700	-	2.600	0.1250	99.4	8.1
2.600	-	2.510	0.1440	99.3	8.2
2.510	-	2.430	0.1790	99.4	8.1
2.430	-	2.360	0.2080	99.1	8.2
2.360	-	2.300	0.2340	99.1	8.2
2.300	-	2.240	0.2650	99.1	8.2
2.240	-	2.190	0.2920	99.1	8.2
2.190	-	2.140	0.3590	98.8	8.2
2.140	-	2.100	0.4220	98.9	8.2
2.100	-	2.060	0.4970	98.8	8.2
2.060	-	2.020	0.5770	98.7	8.2
2.020	-	1.990	0.7100	98.7	8.3