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

Data quality metrics extracted from 6vii.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": "cf0f8935e2f24962500f32a56f5b3571",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 59.506,
    "b": 81.175,
    "c": 109.172,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.9920],
    "number_observations_unique": 36727,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "R(meas)",
        "value": 0.056
      },
      {
        "type": "R(pim)",
        "value": 0.015
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 12.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,2.000],
      "number_observations_unique": 1778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.354
        },
        {
          "type": "R(meas)",
          "value": 2.483
        },
        {
          "type": "R(pim)",
          "value": 0.767
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.437
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 1798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.433
        },
        {
          "type": "R(meas)",
          "value": 2.568
        },
        {
          "type": "R(pim)",
          "value": 0.802
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.537
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 1800,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.963
        },
        {
          "type": "R(meas)",
          "value": 2.046
        },
        {
          "type": "R(pim)",
          "value": 0.571
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.751
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "number_observations_unique": 1819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.378
        },
        {
          "type": "R(meas)",
          "value": 1.431
        },
        {
          "type": "R(pim)",
          "value": 0.385
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 1814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.199
        },
        {
          "type": "R(meas)",
          "value": 1.245
        },
        {
          "type": "R(pim)",
          "value": 0.332
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.905
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 1817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.889
        },
        {
          "type": "R(meas)",
          "value": 0.923
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 1797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.638
        },
        {
          "type": "R(meas)",
          "value": 0.662
        },
        {
          "type": "R(pim)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 1811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "R(meas)",
          "value": 0.529
        },
        {
          "type": "R(pim)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 1833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "R(meas)",
          "value": 0.412
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations_unique": 1813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations_unique": 1833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations_unique": 1833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "number_observations_unique": 1830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "number_observations_unique": 1833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations_unique": 1835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 12.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "number_observations_unique": 1870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.760],
      "number_observations_unique": 1869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 13.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.310],
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.430],
      "number_observations_unique": 2007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	1.992	5.430	2.030
R(merge)	0.0540	0.0350	2.4330
R(meas)	0.0560	0.0370	2.5680
R(pim)	0.0150	0.0110	0.8020
CC(1/2)	-	0.997	0.537
Completeness [%]	99.7	99.7	99.5
Multiplicity	12.8	12.4	9.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.430	0.0350	0.0370	0.0110	0.997	99.7	12.4
5.430	-	4.310	0.0320	0.0330	0.0090	0.999	99.7	12.5
4.310	-	3.760	0.0350	0.0360	0.0100	0.999	99.9	13.4
3.760	-	3.420	0.0390	0.0400	0.0110	0.999	100.0	13.9
3.420	-	3.170	0.0480	0.0500	0.0140	0.999	99.6	12.8
3.170	-	2.990	0.0600	0.0620	0.0170	0.998	99.9	13.1
2.990	-	2.840	0.0840	0.0870	0.0230	0.998	99.8	13.6
2.840	-	2.710	0.1210	0.1260	0.0340	0.997	100.0	13.7
2.710	-	2.610	0.1670	0.1740	0.0460	0.995	99.9	13.8
2.610	-	2.520	0.2370	0.2460	0.0650	0.992	99.8	13.9
2.520	-	2.440	0.3070	0.3210	0.0920	0.989	99.6	11.9
2.440	-	2.370	0.3960	0.4120	0.1120	0.981	99.9	13.1
2.370	-	2.310	0.5090	0.5290	0.1430	0.976	100.0	13.4
2.310	-	2.250	0.6380	0.6620	0.1780	0.968	99.7	13.5
2.250	-	2.200	0.8890	0.9230	0.2460	0.928	99.9	13.8
2.200	-	2.150	1.1990	1.2450	0.3320	0.905	100.0	13.7
2.150	-	2.110	1.3780	1.4310	0.3850	0.928	99.8	13.3
2.110	-	2.070	1.9630	2.0460	0.5710	0.751	99.8	12.2
2.070	-	2.030	2.4330	2.5680	0.8020	0.537	99.5	9.4
2.030	-	2.000	2.3540	2.4830	0.7670	0.437	98.1	9.0