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

Data quality metrics extracted from 4onh.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": "09900c1f12a7210f405096779edadb78",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 143.825,
    "b": 64.063,
    "c": 69.534,
    "alpha": 90.00,
    "beta": 115.88,
    "gamma": 90.00
  },
  "wavelengths": [1.03321],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations_unique": 11289,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.122
      },
      {
        "type": "I/SigI",
        "value": 18.500
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.050,3.000],
      "number_observations_unique": 522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.561
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.050],
      "number_observations_unique": 550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.513
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.110],
      "number_observations_unique": 557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.170],
      "number_observations_unique": 582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.230],
      "number_observations_unique": 549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.343
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.300],
      "number_observations_unique": 569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.380],
      "number_observations_unique": 556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.460],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.560],
      "number_observations_unique": 553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.660],
      "number_observations_unique": 562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.910],
      "number_observations_unique": 551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.070],
      "number_observations_unique": 576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.260],
      "number_observations_unique": 563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.480],
      "number_observations_unique": 561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.760],
      "number_observations_unique": 570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.130],
      "number_observations_unique": 577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.640],
      "number_observations_unique": 576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [8.130,6.460],
      "number_observations_unique": 584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.130],
      "number_observations_unique": 560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.110
High resolution limit [Å]	3.000	8.130	3.050
R(merge)	0.1220	0.1070	0.5130
Completeness [%]	98.8	92.7	98.4
Multiplicity	3.8	3.7	3.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	8.130	0.1070	92.7	3.7
8.130	-	6.460	0.1020	99.8	3.9
6.460	-	5.640	0.1070	100.0	3.9
5.640	-	5.130	0.0940	100.0	3.9
5.130	-	4.760	0.1000	99.3	3.9
4.760	-	4.480	0.1090	98.1	3.9
4.480	-	4.260	0.1080	99.6	3.9
4.260	-	4.070	0.1240	99.7	4.0
4.070	-	3.910	0.1290	99.5	4.0
3.910	-	3.780	0.1590	99.3	4.0
3.780	-	3.660	0.1720	100.0	4.1
3.660	-	3.560	0.1930	99.5	4.0
3.560	-	3.460	0.2090	99.8	4.1
3.460	-	3.380	0.2410	99.5	4.0
3.380	-	3.300	0.3050	100.0	4.0
3.300	-	3.230	0.3430	98.9	3.9
3.230	-	3.170	0.3600	100.0	3.7
3.170	-	3.110	0.4460	98.6	3.4
3.110	-	3.050	0.5130	98.4	3.1
3.050	-	3.000	0.5610	93.4	2.8