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

Data quality metrics extracted from 4npe.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": "c69c00c40f7839a0a70530f72ea3861b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 27.84,
    "b": 38.56,
    "c": 28.96,
    "alpha": 90.0,
    "beta": 118.2,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.420],
    "number_observations_unique": 9893,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 8.500
      },
      {
        "type": "Completeness",
        "value": 97.000
      },
      {
        "type": "Redundancy",
        "value": 5.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.440,1.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "Completeness",
          "value": 73.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.470,1.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "Completeness",
          "value": 86.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [1.500,1.470],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [1.530,1.500],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.560],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.640],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.010],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.120],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.430],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.670],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.060],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.470
High resolution limit [Å]	1.420	3.850	1.440
R(merge)	0.0720	0.0490	0.2950
Completeness [%]	97.0	99.3	86.2
Multiplicity	5.7	6.4	3.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.850	0.0490	99.3	6.4
3.850	-	3.060	0.0490	100.0	6.7
3.060	-	2.670	0.0610	100.0	6.8
2.670	-	2.430	0.0660	100.0	6.7
2.430	-	2.250	0.0740	100.0	6.7
2.250	-	2.120	0.0860	100.0	6.7
2.120	-	2.010	0.0960	100.0	6.7
2.010	-	1.930	0.1240	100.0	6.7
1.930	-	1.850	0.1420	100.0	6.5
1.850	-	1.790	0.1700	100.0	6.4
1.790	-	1.730	0.1860	99.8	6.2
1.730	-	1.680	0.2000	100.0	5.8
1.680	-	1.640	0.2210	99.4	5.5
1.640	-	1.600	0.2370	99.4	5.2
1.600	-	1.560	0.2410	99.0	4.7
1.560	-	1.530	0.2510	98.0	4.2
1.530	-	1.500	0.2690	94.2	3.9
1.500	-	1.470	0.3070	91.0	3.6
1.470	-	1.440	0.2950	86.2	3.3
1.440	-	1.420	0.3300	73.6	2.9