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

Data quality metrics extracted from 4joq.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": "fc393f6097025779a7131810105992ed",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 86.096,
    "b": 86.096,
    "c": 199.986,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.1,1.900],
    "number_observations_unique": 68031,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 10.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 3310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.963
        },
        {
          "type": "I/SigI",
          "value": 2.23
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 3339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.837
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 3360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.678
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.400
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 3389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 3374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 3359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 3347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 3381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 3364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 3383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.900
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 3364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.900
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 3379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 3413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 3373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.700
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 3420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 3430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 3439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 3458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.090],
      "number_observations_unique": 3496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.160],
      "number_observations_unique": 3653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 9.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	42.100	50.000	1.970
High resolution limit [Å]	1.900	5.160	1.930
R(merge)	0.0970	0.0560	0.8370
Completeness [%]	99.9	98.9	100.0
Multiplicity	10.4	9.2	9.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.160	0.0560	98.9	9.2
5.160	-	4.090	0.0630	100.0	9.4
4.090	-	3.580	0.0710	100.0	9.4
3.580	-	3.250	0.0820	100.0	10.0
3.250	-	3.020	0.0950	100.0	10.3
3.020	-	2.840	0.1110	100.0	10.6
2.840	-	2.700	0.1310	100.0	10.7
2.700	-	2.580	0.1470	100.0	10.8
2.580	-	2.480	0.1670	100.0	10.9
2.480	-	2.390	0.1860	100.0	10.9
2.390	-	2.320	0.2230	100.0	10.9
2.320	-	2.250	0.2530	100.0	11.0
2.250	-	2.190	0.2890	100.0	11.0
2.190	-	2.140	0.3240	100.0	11.0
2.140	-	2.090	0.3930	100.0	11.1
2.090	-	2.050	0.4390	100.0	11.0
2.050	-	2.010	0.5590	100.0	11.1
2.010	-	1.970	0.6780	100.0	10.4
1.970	-	1.930	0.8370	100.0	9.5
1.930	-	1.900	0.9630	100.0	8.7