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

Data quality metrics extracted from 4jtd.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": "8700d2d2273c9689a63718acf9c47645",
  "space_group_name": "P 4 21 2",
  "unit_cell": {
    "a": 144.867,
    "b": 144.867,
    "c": 284.292,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.540],
    "number_observations_unique": 97913,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 11.500
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 7.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.580,2.540],
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.809
        },
        {
          "type": "Completeness",
          "value": 32.800
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.580],
      "number_observations_unique": 5018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.630],
      "number_observations_unique": 4980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.681
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.680],
      "number_observations_unique": 4997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.621
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.740],
      "number_observations_unique": 5002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.519
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.800],
      "number_observations_unique": 4995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.860],
      "number_observations_unique": 4993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.930],
      "number_observations_unique": 5015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.100,3.010],
      "number_observations_unique": 5007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.100],
      "number_observations_unique": 5017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.200],
      "number_observations_unique": 5056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.310],
      "number_observations_unique": 5043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.450],
      "number_observations_unique": 5031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.600],
      "number_observations_unique": 5042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.790],
      "number_observations_unique": 5092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.030],
      "number_observations_unique": 5075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.340],
      "number_observations_unique": 5119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [5.470,4.780],
      "number_observations_unique": 5145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [6.890,5.470],
      "number_observations_unique": 5219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.890],
      "number_observations_unique": 5441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.630
High resolution limit [Å]	2.540	6.890	2.580
R(merge)	0.1040	0.0620	0.7800
Completeness [%]	96.7	99.0	100.0
Multiplicity	7.3	6.8	7.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.890	0.0620	99.0	6.8
6.890	-	5.470	0.0760	100.0	7.0
5.470	-	4.780	0.0820	100.0	7.2
4.780	-	4.340	0.0750	100.0	7.2
4.340	-	4.030	0.0760	100.0	7.3
4.030	-	3.790	0.0810	100.0	7.3
3.790	-	3.600	0.0910	100.0	7.3
3.600	-	3.450	0.1080	100.0	7.4
3.450	-	3.310	0.1250	100.0	7.4
3.310	-	3.200	0.1550	100.0	7.4
3.200	-	3.100	0.1890	100.0	7.4
3.100	-	3.010	0.2260	100.0	7.4
3.010	-	2.930	0.2780	100.0	7.4
2.930	-	2.860	0.3290	100.0	7.4
2.860	-	2.800	0.4080	100.0	7.4
2.800	-	2.740	0.5190	100.0	7.3
2.740	-	2.680	0.6210	100.0	7.3
2.680	-	2.630	0.6810	100.0	7.3
2.630	-	2.580	0.7800	100.0	7.3
2.580	-	2.540	0.8090	32.8	6.0