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

Data quality metrics extracted from 3od8.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": "6ad0163520fba07f57926e0c55fcbca6",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 63.219,
    "b": 107.696,
    "c": 86.138,
    "alpha": 90.0,
    "beta": 100.2,
    "gamma": 90.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations_unique": 44580,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.138
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 2236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.706
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 2152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.658
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 2266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 2210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 2249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 2198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.444
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 2250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 2187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 2226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 2220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 2240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 2196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 2232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 2243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 2223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 2227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 2260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 2224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 2242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 2299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	6.510	2.440
R(merge)	0.1380	0.0730	0.6580
Completeness [%]	100.0	99.8	100.0
Multiplicity	8.3	8.3	8.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.510	0.0730	99.8	8.3
6.510	-	5.170	0.0810	99.6	7.8
5.170	-	4.520	0.0770	100.0	8.2
4.520	-	4.100	0.0750	100.0	8.3
4.100	-	3.810	0.0820	100.0	8.3
3.810	-	3.580	0.0860	100.0	8.3
3.580	-	3.410	0.1090	100.0	8.4
3.410	-	3.260	0.1050	100.0	8.4
3.260	-	3.130	0.1310	100.0	8.4
3.130	-	3.020	0.2010	100.0	8.4
3.020	-	2.930	0.2640	100.0	8.4
2.930	-	2.850	0.3050	100.0	8.4
2.850	-	2.770	0.3270	100.0	8.4
2.770	-	2.700	0.4000	100.0	8.4
2.700	-	2.640	0.4440	100.0	8.4
2.640	-	2.590	0.4640	100.0	8.4
2.590	-	2.530	0.5140	100.0	8.4
2.530	-	2.490	0.6310	100.0	8.4
2.490	-	2.440	0.6580	100.0	8.4
2.440	-	2.400	0.7060	100.0	8.4