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

Data quality metrics extracted from 4qqe.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": "6d8850b39b3420e33046ca7e48caab97",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 80.896,
    "b": 85.267,
    "c": 40.209,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97959],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.800],
    "number_observations_unique": 26561,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 7.1
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 7.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.800],
      "number_observations_unique": 1308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.872
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.6
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 1283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.8
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 1300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.649
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.8
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.900],
      "number_observations_unique": 1315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.940],
      "number_observations_unique": 1295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.980],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.030],
      "number_observations_unique": 1299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.080],
      "number_observations_unique": 1319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.130],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.200],
      "number_observations_unique": 1300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.270],
      "number_observations_unique": 1325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.350],
      "number_observations_unique": 1317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.440],
      "number_observations_unique": 1324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.550],
      "number_observations_unique": 1336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.690],
      "number_observations_unique": 1330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.860],
      "number_observations_unique": 1328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.8
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.080],
      "number_observations_unique": 1350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.8
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.390],
      "number_observations_unique": 1352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.8
        }
      ]
    },
    {
      "resolution_limits": [4.880,3.880],
      "number_observations_unique": 1372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 7.6
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.880],
      "number_observations_unique": 1478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 7.1
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	4.880	1.830
R(merge)	0.1070	0.0500	0.7330
Completeness [%]	100.0	99.9	100.0
Multiplicity	7.8	7.1	7.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.880	0.0500	99.9	7.1
4.880	-	3.880	0.0440	99.9	7.6
3.880	-	3.390	0.0550	100.0	7.8
3.390	-	3.080	0.0670	100.0	7.8
3.080	-	2.860	0.0920	100.0	7.8
2.860	-	2.690	0.1120	100.0	7.9
2.690	-	2.550	0.1280	100.0	7.9
2.550	-	2.440	0.1500	100.0	7.9
2.440	-	2.350	0.1600	100.0	7.9
2.350	-	2.270	0.1940	100.0	7.9
2.270	-	2.200	0.2280	100.0	7.9
2.200	-	2.130	0.2430	100.0	7.9
2.130	-	2.080	0.2960	100.0	7.9
2.080	-	2.030	0.3450	100.0	7.9
2.030	-	1.980	0.3910	100.0	7.9
1.980	-	1.940	0.4520	100.0	7.9
1.940	-	1.900	0.5370	100.0	7.9
1.900	-	1.860	0.6490	100.0	7.8
1.860	-	1.830	0.7330	100.0	7.8
1.830	-	1.800	0.8720	100.0	7.6