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

Data quality metrics extracted from 4jsp.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": "01123d981cf86a06d870e5e8013b1734",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 139.4,
    "b": 163.2,
    "c": 207.8,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,3.300],
    "number_observations_unique": 70381,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.149
      },
      {
        "type": "I/SigI",
        "value": 4.100
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 4.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.420,3.300],
      "number_observations_unique": 6717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.612
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.420],
      "number_observations_unique": 6805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.550],
      "number_observations_unique": 7025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.720],
      "number_observations_unique": 7027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.910],
      "number_observations_unique": 7054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.160],
      "number_observations_unique": 7097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.480],
      "number_observations_unique": 7023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [5.640,4.930],
      "number_observations_unique": 7180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [7.110,5.640],
      "number_observations_unique": 7119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [100.000,7.110],
      "number_observations_unique": 7334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	3.550
High resolution limit [Å]	3.300	7.110	3.420
R(merge)	0.1490	0.0420	0.4510
Completeness [%]	98.5	97.7	96.4
Multiplicity	4.4	4.8	3.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
100.000	-	7.110	0.0420	97.7	4.8
7.110	-	5.640	0.0970	98.4	4.7
5.640	-	4.930	0.1160	99.9	5.1
4.930	-	4.480	0.1090	98.9	4.9
4.480	-	4.160	0.1440	99.6	4.7
4.160	-	3.910	0.2200	99.7	4.8
3.910	-	3.720	0.3260	99.5	4.6
3.720	-	3.550	0.4330	99.4	4.4
3.550	-	3.420	0.4510	96.4	3.2
3.420	-	3.300	0.6120	95.2	2.5