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

Data quality metrics extracted from 4ph9.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": "93e6efe1d5c38b97365be355db7ccfc0",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 120.941,
    "b": 132.228,
    "c": 180.462,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97590],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,1.810],
    "number_observations": 605910,
    "number_observations_unique": 128926,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 13.6
      },
      {
        "type": "Completeness",
        "value": 98.43
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.875,1.810],
      "number_observations_unique": 5835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.4037
        },
        {
          "type": "I/SigI",
          "value": 2.49
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 2.490
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.840],
      "number_observations_unique": 6020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.870],
      "number_observations_unique": 6133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.910],
      "number_observations_unique": 6268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "number_observations_unique": 6412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.990],
      "number_observations_unique": 6476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.040],
      "number_observations_unique": 6521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.090],
      "number_observations_unique": 6472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.150],
      "number_observations_unique": 6505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
      "number_observations_unique": 6535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.280],
      "number_observations_unique": 6515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.360],
      "number_observations_unique": 6529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.460],
      "number_observations_unique": 6523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.570],
      "number_observations_unique": 6547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.700],
      "number_observations_unique": 6521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.870],
      "number_observations_unique": 6567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.090],
      "number_observations_unique": 6553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.410],
      "number_observations_unique": 6595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [4.910,3.900],
      "number_observations_unique": 6644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [40.000,4.910],
      "number_observations_unique": 6760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	1.870
High resolution limit [Å]	1.810	4.910	1.840
R(merge)	0.0560	0.0440	0.3840
Completeness [%]	98.4	98.5	92.8
Multiplicity	4.7	5.2	2.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
40.000	-	4.910	0.0440	98.5	5.2
4.910	-	3.900	0.0430	99.7	5.3
3.900	-	3.410	0.0350	99.6	5.0
3.410	-	3.090	0.0490	99.9	5.4
3.090	-	2.870	0.0530	99.9	5.4
2.870	-	2.700	0.0590	99.9	5.4
2.700	-	2.570	0.0670	99.9	5.4
2.570	-	2.460	0.0740	99.9	5.3
2.460	-	2.360	0.0820	99.9	5.3
2.360	-	2.280	0.0950	99.9	5.3
2.280	-	2.210	0.1060	100.0	5.2
2.210	-	2.150	0.1200	100.0	5.2
2.150	-	2.090	0.1440	100.0	5.2
2.090	-	2.040	0.1660	100.0	4.7
2.040	-	1.990	0.1850	99.9	4.4
1.990	-	1.950	0.2200	98.8	4.1
1.950	-	1.910	0.2550	96.4	3.5
1.910	-	1.870	0.3310	94.8	3.0
1.875	-	1.810	0.4037	90.8	2.5
1.870	-	1.840	0.3840	92.8	2.7