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

Data quality metrics extracted from 3v4z.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": "1d3bd1b3caf2d5dca4e224a98cc0aeb4",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 100.637,
    "b": 100.637,
    "c": 110.304,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.6,2.700],
    "number_observations_unique": 18282,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 9.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.890
        },
        {
          "type": "I/SigI",
          "value": 2.43
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.794
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.647
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.200
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.441
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.400
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations_unique": 913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations_unique": 912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.000
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.030],
      "number_observations_unique": 885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.900
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.290],
      "number_observations_unique": 941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.620],
      "number_observations_unique": 915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.700
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.080],
      "number_observations_unique": 937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [7.320,5.810],
      "number_observations_unique": 938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.320],
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	31.600	50.000	2.800
High resolution limit [Å]	2.700	7.320	2.750
R(merge)	0.0910	0.0380	0.7940
Completeness [%]	99.9	98.4	100.0
Multiplicity	9.9	9.5	10.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	7.320	0.0380	98.4	9.5
7.320	-	5.810	0.0560	98.9	8.0
5.810	-	5.080	0.0700	100.0	8.9
5.080	-	4.620	0.0620	100.0	9.7
4.620	-	4.290	0.0670	100.0	9.8
4.290	-	4.030	0.0750	100.0	9.9
4.030	-	3.830	0.0800	100.0	10.0
3.830	-	3.660	0.0950	100.0	10.1
3.660	-	3.520	0.1080	100.0	10.3
3.520	-	3.400	0.1180	100.0	10.3
3.400	-	3.300	0.1310	100.0	10.3
3.300	-	3.200	0.1640	100.0	10.3
3.200	-	3.120	0.2060	100.0	10.3
3.120	-	3.040	0.2590	100.0	10.3
3.040	-	2.970	0.4690	100.0	10.4
2.970	-	2.910	0.4410	100.0	10.3
2.910	-	2.850	0.4980	100.0	10.2
2.850	-	2.800	0.6470	100.0	10.2
2.800	-	2.750	0.7940	100.0	10.1
2.750	-	2.700	0.8900	100.0	10.1