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

Data quality metrics extracted from 5hg0.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": "67f02bfe74c0c6da5e1aafe86c67f9e5",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 47.366,
    "b": 47.366,
    "c": 257.683,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations": 113566,
    "number_observations_unique": 22563,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "R(meas)",
        "value": 0.095
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 8.900
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 5.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 1081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.862
        },
        {
          "type": "R(meas)",
          "value": 0.983
        },
        {
          "type": "R(pim)",
          "value": 0.465
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.581
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 1146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.798
        },
        {
          "type": "R(meas)",
          "value": 0.898
        },
        {
          "type": "R(pim)",
          "value": 0.405
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.647
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 1110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.867
        },
        {
          "type": "R(meas)",
          "value": 0.969
        },
        {
          "type": "R(pim)",
          "value": 0.424
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.630
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 1133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.688
        },
        {
          "type": "R(meas)",
          "value": 0.764
        },
        {
          "type": "R(pim)",
          "value": 0.325
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.747
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.638
        },
        {
          "type": "R(meas)",
          "value": 0.707
        },
        {
          "type": "R(pim)",
          "value": 0.299
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.701
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 1111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.627
        },
        {
          "type": "R(meas)",
          "value": 0.690
        },
        {
          "type": "R(pim)",
          "value": 0.284
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 1136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.488
        },
        {
          "type": "R(meas)",
          "value": 0.537
        },
        {
          "type": "R(pim)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.863
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 1127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "R(meas)",
          "value": 0.429
        },
        {
          "type": "R(pim)",
          "value": 0.177
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 1131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "R(meas)",
          "value": 0.313
        },
        {
          "type": "R(pim)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 1133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.252
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 1131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 1107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.159
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 1171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 1116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 1131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 1129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 1135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 1132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 1112,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 1174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	6.510	2.440
R(merge)	0.0860	0.0500	0.7980
R(meas)	0.0950	0.0550	0.8980
R(pim)	0.0400	0.0220	0.4050
CC(1/2)	-	0.991	0.647
Completeness [%]	99.3	99.1	97.6
Multiplicity	5.0	5.9	4.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.510	0.0500	0.0550	0.0220	0.991	99.1	5.9
6.510	-	5.170	0.0520	0.0580	0.0240	0.978	98.1	4.9
5.170	-	4.520	0.0600	0.0670	0.0280	0.977	99.1	4.8
4.520	-	4.100	0.0620	0.0690	0.0290	0.979	99.6	4.8
4.100	-	3.810	0.0670	0.0740	0.0310	0.971	99.6	4.9
3.810	-	3.580	0.0750	0.0830	0.0340	0.971	99.6	5.0
3.580	-	3.410	0.0920	0.1020	0.0430	0.966	99.7	5.1
3.410	-	3.260	0.1070	0.1190	0.0500	0.941	99.9	5.0
3.260	-	3.130	0.1440	0.1590	0.0660	0.958	99.7	5.2
3.130	-	3.020	0.1810	0.2000	0.0830	0.941	99.8	5.3
3.020	-	2.930	0.2280	0.2520	0.1030	0.935	99.6	5.3
2.930	-	2.850	0.2830	0.3130	0.1290	0.919	99.7	5.3
2.850	-	2.770	0.3890	0.4290	0.1770	0.870	99.6	5.4
2.770	-	2.700	0.4880	0.5370	0.2210	0.863	99.5	5.4
2.700	-	2.640	0.6270	0.6900	0.2840	0.793	99.4	5.3
2.640	-	2.590	0.6380	0.7070	0.2990	0.701	99.0	5.2
2.590	-	2.530	0.6880	0.7640	0.3250	0.747	99.1	5.0
2.530	-	2.490	0.8670	0.9690	0.4240	0.630	99.4	4.8
2.490	-	2.440	0.7980	0.8980	0.4050	0.647	97.6	4.3
2.440	-	2.400	0.8620	0.9830	0.4650	0.581	98.3	3.9