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

Data quality metrics extracted from 3vw0.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": "3b0b9c45b9c8aab568e8c22641c2a25b",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 187.345,
    "b": 43.551,
    "c": 106.692,
    "alpha": 90.00,
    "beta": 100.21,
    "gamma": 90.00
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.600],
    "number_observations_unique": 26448,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "I/SigI",
        "value": 11.700
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 7.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.640,2.600],
      "number_observations_unique": 1291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.458
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 1315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.398
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.690],
      "number_observations_unique": 1320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.740],
      "number_observations_unique": 1291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.800],
      "number_observations_unique": 1330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.860],
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.930],
      "number_observations_unique": 1293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.000],
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.080],
      "number_observations_unique": 1280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.170],
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.280],
      "number_observations_unique": 1314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.390],
      "number_observations_unique": 1304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.530],
      "number_observations_unique": 1349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.690],
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.880],
      "number_observations_unique": 1325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.130],
      "number_observations_unique": 1334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [4.890,4.450],
      "number_observations_unique": 1326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.890],
      "number_observations_unique": 1344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [7.050,5.600],
      "number_observations_unique": 1362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.050],
      "number_observations_unique": 1378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	7.050	2.640
R(merge)	0.0720	0.0290	0.3980
Completeness [%]	99.8	96.4	100.0
Multiplicity	7.4	6.5	7.5

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	7.050	0.0290	96.4	6.5
7.050	-	5.600	0.0380	100.0	7.3
5.600	-	4.890	0.0500	100.0	7.4
4.890	-	4.450	0.0530	100.0	7.2
4.450	-	4.130	0.0560	100.0	7.1
4.130	-	3.880	0.0620	100.0	7.4
3.880	-	3.690	0.0670	100.0	7.5
3.690	-	3.530	0.0660	100.0	7.6
3.530	-	3.390	0.0790	100.0	7.6
3.390	-	3.280	0.0920	100.0	7.6
3.280	-	3.170	0.1060	100.0	7.6
3.170	-	3.080	0.1340	100.0	7.6
3.080	-	3.000	0.1610	100.0	7.6
3.000	-	2.930	0.1990	100.0	7.6
2.930	-	2.860	0.2250	100.0	7.6
2.860	-	2.800	0.2630	100.0	7.6
2.800	-	2.740	0.3120	100.0	7.6
2.740	-	2.690	0.3500	100.0	7.6
2.690	-	2.640	0.3980	100.0	7.5
2.640	-	2.600	0.4580	100.0	7.6