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

Data quality metrics extracted from 4w71.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": "2e82ce822afa9e24db94cfad84080f19",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 9.467,
    "b": 10.382,
    "c": 22.343,
    "alpha": 81.80,
    "beta": 81.40,
    "gamma": 67.95
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.000],
    "number_observations": 7387,
    "number_observations_unique": 3028,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 20.400
      },
      {
        "type": "Completeness",
        "value": 72.100
      },
      {
        "type": "Redundancy",
        "value": 2.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.040,1.000],
      "number_observations_unique": 184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 43.000
        },
        {
          "type": "Redundancy",
          "value": 1.600
        }
      ]
    },
    {
      "resolution_limits": [1.080,1.040],
      "number_observations_unique": 227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 55.400
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [1.130,1.080],
      "number_observations_unique": 288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 67.100
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.130],
      "number_observations_unique": 285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 67.400
        },
        {
          "type": "Redundancy",
          "value": 2.300
        }
      ]
    },
    {
      "resolution_limits": [1.260,1.190],
      "number_observations_unique": 281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 68.900
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [1.360,1.260],
      "number_observations_unique": 319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 73.800
        },
        {
          "type": "Redundancy",
          "value": 2.300
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.360],
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 80.000
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.490],
      "number_observations_unique": 345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 85.000
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.150,1.710],
      "number_observations_unique": 387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.150],
      "number_observations_unique": 379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.080
High resolution limit [Å]	1.000	2.150	1.040
R(merge)	0.0730	0.0600	0.1070
Completeness [%]	72.1	90.5	55.4
Multiplicity	2.4	3.1	1.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	2.150	0.0600	90.5	3.1
2.150	-	1.710	0.0660	90.4	2.9
1.710	-	1.490	0.0800	85.0	2.6
1.490	-	1.360	0.0900	80.0	2.5
1.360	-	1.260	0.0850	73.8	2.3
1.260	-	1.190	0.1060	68.9	2.2
1.190	-	1.130	0.0970	67.4	2.3
1.130	-	1.080	0.0960	67.1	2.2
1.080	-	1.040	0.1070	55.4	1.8
1.040	-	1.000	0.1460	43.0	1.6