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

Data quality metrics extracted from 4fn7.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": "0bd508f51ba62bc87b85149e15f61c21",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 64.132,
    "b": 68.681,
    "c": 75.570,
    "alpha": 90.00,
    "beta": 108.57,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.430,1.250],
    "number_observations_unique": 165230,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 96.300
      },
      {
        "type": "Redundancy",
        "value": 3.680
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.290,1.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 3.680
        }
      ]
    },
    {
      "resolution_limits": [1.350,1.290],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.350],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 3.710
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.410],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 3.500
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 3.710
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "I/SigI",
          "value": 4.900
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 3.690
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.570],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.690
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 8.500
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.680
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.870],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 13.600
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.610
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.140],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 19.800
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.550
        }
      ]
    },
    {
      "resolution_limits": [40.430,2.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 34.500
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.780
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.430	40.430	1.350
High resolution limit [Å]	1.250	2.690	1.290
R(merge)	0.0500	0.0250	0.4060
Completeness [%]	96.3	99.2	94.3
Multiplicity	3.7	3.8	3.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.430	-	2.690	0.0250	99.2	3.8
2.690	-	2.140	0.0400	98.6	3.6
2.140	-	1.870	0.0610	97.8	3.6
1.870	-	1.700	0.0970	97.3	3.7
1.700	-	1.570	0.1360	96.5	3.7
1.570	-	1.480	0.1840	96.0	3.7
1.480	-	1.410	0.2660	95.3	3.7
1.410	-	1.350	0.3400	94.8	3.7
1.350	-	1.290	0.4060	94.3	3.7
1.290	-	1.250	0.4630	93.6	3.7