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

Data quality metrics extracted from 7jsb.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": "c2d82cefabdbd5ca24df5667fbf8e784",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 114.698,
    "b": 114.698,
    "c": 50.460,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.100],
    "number_observations": 41400,
    "number_observations_unique": 4290,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.161
      },
      {
        "type": "R(meas)",
        "value": 0.170
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 7.600
      },
      {
        "type": "Completeness",
        "value": 95.800
      },
      {
        "type": "Redundancy",
        "value": 9.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.150,3.100],
      "number_observations_unique": 182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.619
        },
        {
          "type": "R(meas)",
          "value": 0.660
        },
        {
          "type": "R(pim)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 83.900
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.150],
      "number_observations_unique": 214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "R(meas)",
          "value": 0.382
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 7.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.210],
      "number_observations_unique": 216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.270],
      "number_observations_unique": 215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.376
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.340],
      "number_observations_unique": 232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.286
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.410],
      "number_observations_unique": 214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "R(meas)",
          "value": 0.383
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.490],
      "number_observations_unique": 230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.335
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.580],
      "number_observations_unique": 158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.529
        },
        {
          "type": "R(pim)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 75.200
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.680],
      "number_observations_unique": 169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "R(meas)",
          "value": 0.677
        },
        {
          "type": "R(pim)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 73.800
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(meas)",
          "value": 0.455
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.910],
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "R(meas)",
          "value": 0.421
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [4.210,4.040],
      "number_observations_unique": 227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.210],
      "number_observations_unique": 216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.269
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.400],
      "number_observations_unique": 239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.630],
      "number_observations_unique": 206,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [5.300,4.920],
      "number_observations_unique": 237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "R(meas)",
          "value": 0.209
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.300],
      "number_observations_unique": 218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.187
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [6.670,5.830],
      "number_observations_unique": 223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [8.400,6.670],
      "number_observations_unique": 226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 10.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.400],
      "number_observations_unique": 219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 10.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.210
High resolution limit [Å]	3.100	8.400	3.150
R(merge)	0.1610	0.1400	0.3610
R(meas)	0.1700	0.1480	0.3820
R(pim)	0.0530	0.0470	0.1220
CC(1/2)	-	0.963	0.974
Completeness [%]	95.8	98.6	95.5
Multiplicity	9.7	10.4	7.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.400	0.1400	0.1480	0.0470	0.963	98.6	10.4
8.400	-	6.670	0.1300	0.1360	0.0420	0.989	98.7	10.2
6.670	-	5.830	0.1590	0.1670	0.0510	0.984	100.0	10.7
5.830	-	5.300	0.1780	0.1870	0.0560	0.979	100.0	11.1
5.300	-	4.920	0.2000	0.2090	0.0630	0.975	100.0	10.8
4.920	-	4.630	0.2200	0.2320	0.0750	0.970	99.5	9.5
4.630	-	4.400	0.2530	0.2650	0.0800	0.974	100.0	10.5
4.400	-	4.210	0.2560	0.2690	0.0810	0.967	100.0	10.7
4.210	-	4.040	0.2880	0.3020	0.0910	0.975	100.0	10.6
4.040	-	3.910	0.4020	0.4210	0.1250	0.956	100.0	10.8
3.910	-	3.780	0.4340	0.4550	0.1360	0.968	100.0	10.8
3.780	-	3.680	0.6310	0.6770	0.2340	0.965	73.8	7.7
3.680	-	3.580	0.4950	0.5290	0.1800	0.943	75.2	8.2
3.580	-	3.490	0.3350	0.3530	0.1090	0.988	99.6	9.5
3.490	-	3.410	0.3650	0.3830	0.1180	0.984	100.0	9.7
3.410	-	3.340	0.2720	0.2860	0.0870	0.994	98.7	9.2
3.340	-	3.270	0.3570	0.3760	0.1170	0.979	95.1	8.6
3.270	-	3.210	0.2410	0.2530	0.0760	0.988	95.6	8.3
3.210	-	3.150	0.3610	0.3820	0.1220	0.974	95.5	7.3
3.150	-	3.100	0.6190	0.6600	0.2200	0.916	83.9	6.7