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

Data quality metrics extracted from 6vrt.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": "1c90d21a51f58b4aae4f195caf269be0",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 87.802,
    "b": 114.408,
    "c": 133.702,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00008],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.550],
    "number_observations_unique": 22135,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 23.6
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 7.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.55],
      "number_observations_unique": 1107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.770
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.8
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.59],
      "number_observations_unique": 1087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.715
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 6.9
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.64],
      "number_observations_unique": 1093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.520
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.69],
      "number_observations_unique": 1075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.75],
      "number_observations_unique": 1106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.81],
      "number_observations_unique": 1090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [2.94,2.87],
      "number_observations_unique": 1076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.94],
      "number_observations_unique": 1100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [3.11,3.02],
      "number_observations_unique": 1084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.11],
      "number_observations_unique": 1085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [3.33,3.21],
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.33],
      "number_observations_unique": 1088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [3.62,3.46],
      "number_observations_unique": 1120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [3.81,3.62],
      "number_observations_unique": 1116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        }
      ]
    },
    {
      "resolution_limits": [4.05,3.81],
      "number_observations_unique": 1092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [4.36,4.05],
      "number_observations_unique": 1107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.5
        }
      ]
    },
    {
      "resolution_limits": [4.80,4.36],
      "number_observations_unique": 1120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        }
      ]
    },
    {
      "resolution_limits": [5.49,4.80],
      "number_observations_unique": 1136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.4
        }
      ]
    },
    {
      "resolution_limits": [6.92,5.49],
      "number_observations_unique": 1128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.92],
      "number_observations_unique": 1206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.9
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.550	6.920	2.590
R(merge)	0.0870	0.0340	0.7150
Completeness [%]	100.0	99.7	100.0
Multiplicity	7.3	6.9	6.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.920	0.0340	99.7	6.9
6.920	-	5.490	0.0630	100.0	7.3
5.490	-	4.800	0.0750	100.0	7.4
4.800	-	4.360	0.0820	100.0	7.4
4.360	-	4.050	0.0880	100.0	7.5
4.050	-	3.810	0.0940	100.0	7.5
3.810	-	3.620	0.0950	100.0	7.4
3.620	-	3.460	0.1020	100.0	7.5
3.460	-	3.330	0.1140	100.0	7.5
3.330	-	3.210	0.1300	100.0	7.5
3.210	-	3.110	0.1530	100.0	7.5
3.110	-	3.020	0.1880	100.0	7.5
3.020	-	2.940	0.2320	100.0	7.5
2.940	-	2.870	0.2590	100.0	7.5
2.870	-	2.810	0.3060	100.0	7.5
2.810	-	2.750	0.3770	100.0	7.5
2.750	-	2.690	0.4570	100.0	7.4
2.690	-	2.640	0.5200	100.0	7.3
2.640	-	2.590	0.7150	100.0	6.9
2.590	-	2.550	0.7700	100.0	5.8