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

Data quality metrics extracted from 4k5x.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": "78d562a96c8108d2e790c66c9de167a6",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 47.645,
    "b": 47.645,
    "c": 62.917,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.650],
    "number_observations_unique": 17052,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 16.9
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 12.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.680,1.650],
      "number_observations_unique": 831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 12.5
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.680],
      "number_observations_unique": 851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 11.9
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.710],
      "number_observations_unique": 839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.9
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.740],
      "number_observations_unique": 867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 13.0
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.780],
      "number_observations_unique": 825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 12.9
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.820],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 12.2
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.9
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations_unique": 823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 12.9
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.960],
      "number_observations_unique": 872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 12.2
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations_unique": 850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 13.3
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations_unique": 832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 13.2
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.150],
      "number_observations_unique": 856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.240],
      "number_observations_unique": 854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.1
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.340],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.7
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.460],
      "number_observations_unique": 873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.1
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.620],
      "number_observations_unique": 861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.1
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.820],
      "number_observations_unique": 841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.8
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.110],
      "number_observations_unique": 869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.9
        }
      ]
    },
    {
      "resolution_limits": [4.480,3.550],
      "number_observations_unique": 862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.2
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.480],
      "number_observations_unique": 891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 12.8
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	4.480	1.680
R(merge)	0.0380	0.0290	0.2920
Completeness [%]	99.8	100.0	99.2
Multiplicity	12.8	12.8	11.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.480	0.0290	100.0	12.8
4.480	-	3.550	0.0300	100.0	13.2
3.550	-	3.110	0.0310	100.0	12.9
3.110	-	2.820	0.0340	100.0	12.8
2.820	-	2.620	0.0380	100.0	13.1
2.620	-	2.460	0.0410	100.0	13.1
2.460	-	2.340	0.0470	100.0	12.7
2.340	-	2.240	0.0510	100.0	13.1
2.240	-	2.150	0.0580	99.9	12.4
2.150	-	2.080	0.0630	99.9	13.2
2.080	-	2.010	0.0780	99.9	13.3
2.010	-	1.960	0.0890	99.9	12.2
1.960	-	1.900	0.1020	99.8	12.9
1.900	-	1.860	0.1260	100.0	12.9
1.860	-	1.820	0.1430	99.6	12.2
1.820	-	1.780	0.1700	99.6	12.9
1.780	-	1.740	0.2050	99.7	13.0
1.740	-	1.710	0.2380	100.0	12.9
1.710	-	1.680	0.2920	99.2	11.9
1.680	-	1.650	0.3140	99.3	12.5