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

Data quality metrics extracted from 7ujt.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": "035159c60d40da34670d562db1dba45c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.308,
    "b": 67.252,
    "c": 45.722,
    "alpha": 90.00,
    "beta": 94.43,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations": 54369,
    "number_observations_unique": 16704,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "R(pim)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 9.900
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 3.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.337
        },
        {
          "type": "R(pim)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.882
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.902
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.269
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.490],
      "number_observations_unique": 838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations_unique": 838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.204
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "R(pim)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "R(pim)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations_unique": 838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.330],
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.520],
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.700],
      "number_observations_unique": 869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	5.700	2.140
R(merge)	0.0980	0.0490	0.2790
R(meas)	0.1170	0.0600	0.3370
R(pim)	0.0620	0.0340	0.1850
CC(1/2)	-	0.995	0.882
Completeness [%]	99.6	99.5	97.2
Multiplicity	3.3	3.0	3.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.700	0.0490	0.0600	0.0340	0.995	99.5	3.0
5.700	-	4.520	0.0660	0.0780	0.0420	0.990	100.0	3.3
4.520	-	3.950	0.0710	0.0840	0.0440	0.990	100.0	3.4
3.950	-	3.590	0.0820	0.0970	0.0510	0.984	99.9	3.4
3.590	-	3.330	0.0960	0.1140	0.0600	0.979	100.0	3.4
3.330	-	3.140	0.1020	0.1200	0.0640	0.978	100.0	3.4
3.140	-	2.980	0.1130	0.1330	0.0700	0.977	100.0	3.4
2.980	-	2.850	0.1290	0.1530	0.0810	0.973	100.0	3.4
2.850	-	2.740	0.1330	0.1580	0.0830	0.965	99.9	3.4
2.740	-	2.650	0.1500	0.1770	0.0940	0.967	100.0	3.4
2.650	-	2.560	0.1730	0.2040	0.1090	0.953	99.9	3.4
2.560	-	2.490	0.1770	0.2110	0.1140	0.950	100.0	3.3
2.490	-	2.420	0.1860	0.2220	0.1200	0.937	99.9	3.3
2.420	-	2.370	0.1950	0.2330	0.1260	0.951	99.5	3.2
2.370	-	2.310	0.1930	0.2310	0.1250	0.944	99.8	3.2
2.310	-	2.260	0.2240	0.2690	0.1470	0.928	99.6	3.1
2.260	-	2.220	0.2310	0.2760	0.1500	0.927	99.0	3.1
2.220	-	2.180	0.2510	0.3020	0.1660	0.902	99.6	3.0
2.180	-	2.140	0.2790	0.3370	0.1850	0.882	97.2	3.0
2.140	-	2.100	0.2970	0.3620	0.2040	0.870	97.3	2.8