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

Data quality metrics extracted from 4dly.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": "12d5313e736cf39f0ee28fc2e14829c2",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 88.207,
    "b": 88.207,
    "c": 134.142,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.570],
    "number_observations_unique": 28221,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 12.100
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 10.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.600,1.570],
      "number_observations_unique": 1290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.600],
      "number_observations_unique": 1405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.630],
      "number_observations_unique": 1407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.660],
      "number_observations_unique": 1412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.690],
      "number_observations_unique": 1389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.730],
      "number_observations_unique": 1392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.770],
      "number_observations_unique": 1400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.810],
      "number_observations_unique": 1415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.860],
      "number_observations_unique": 1411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.920],
      "number_observations_unique": 1399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.980],
      "number_observations_unique": 1412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.050],
      "number_observations_unique": 1403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.130],
      "number_observations_unique": 1411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.230],
      "number_observations_unique": 1419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.350],
      "number_observations_unique": 1419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.490],
      "number_observations_unique": 1419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.680],
      "number_observations_unique": 1434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.000
        }
      ]
    },
    {
      "resolution_limits": [3.380,2.950],
      "number_observations_unique": 1435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.900
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.380],
      "number_observations_unique": 1447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.260],
      "number_observations_unique": 1502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 10.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.570	4.260	1.600
R(merge)	0.0640	0.0440	0.2680
Completeness [%]	99.6	99.4	100.0
Multiplicity	10.9	10.4	10.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.260	0.0440	99.4	10.4
4.260	-	3.380	0.0480	100.0	10.9
3.380	-	2.950	0.0600	100.0	10.9
2.950	-	2.680	0.0640	100.0	11.0
2.680	-	2.490	0.0590	100.0	11.1
2.490	-	2.350	0.0580	100.0	11.1
2.350	-	2.230	0.0630	100.0	11.1
2.230	-	2.130	0.0650	100.0	11.1
2.130	-	2.050	0.0730	100.0	11.1
2.050	-	1.980	0.0780	100.0	11.1
1.980	-	1.920	0.0900	100.0	11.1
1.920	-	1.860	0.1040	100.0	11.1
1.860	-	1.810	0.1180	100.0	11.0
1.810	-	1.770	0.1360	100.0	11.1
1.770	-	1.730	0.1600	100.0	11.0
1.730	-	1.690	0.1860	100.0	11.1
1.690	-	1.660	0.2100	100.0	11.0
1.660	-	1.630	0.2400	100.0	11.0
1.630	-	1.600	0.2680	100.0	10.2
1.600	-	1.570	0.2950	92.9	9.0