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

Data quality metrics extracted from 6m3r.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": "4f004976be525df0468f55fca0143b79",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 139.591,
    "b": 139.591,
    "c": 211.317,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,4.300],
    "number_observations": 259971,
    "number_observations_unique": 16538,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "R(meas)",
        "value": 0.142
      },
      {
        "type": "R(pim)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 2.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 15.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.370,4.300],
      "number_observations_unique": 805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.994
        },
        {
          "type": "R(meas)",
          "value": 0.819
        },
        {
          "type": "R(pim)",
          "value": 0.602
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.510
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.370],
      "number_observations_unique": 822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.991
        },
        {
          "type": "R(meas)",
          "value": 0.771
        },
        {
          "type": "R(pim)",
          "value": 0.571
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.597
        }
      ]
    },
    {
      "resolution_limits": [4.540,4.450],
      "number_observations_unique": 789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.795
        },
        {
          "type": "R(meas)",
          "value": 0.732
        },
        {
          "type": "R(pim)",
          "value": 0.537
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.674
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.540],
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.748
        },
        {
          "type": "R(meas)",
          "value": 0.672
        },
        {
          "type": "R(pim)",
          "value": 0.433
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.699
        }
      ]
    },
    {
      "resolution_limits": [4.730,4.630],
      "number_observations_unique": 789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.710
        },
        {
          "type": "R(meas)",
          "value": 0.555
        },
        {
          "type": "R(pim)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [4.840,4.730],
      "number_observations_unique": 823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.651
        },
        {
          "type": "R(meas)",
          "value": 0.472
        },
        {
          "type": "R(pim)",
          "value": 0.315
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.807
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.840],
      "number_observations_unique": 821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.538
        },
        {
          "type": "R(meas)",
          "value": 0.335
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.960],
      "number_observations_unique": 810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.458
        },
        {
          "type": "R(meas)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [5.250,5.100],
      "number_observations_unique": 826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "R(pim)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.909
        }
      ]
    },
    {
      "resolution_limits": [5.420,5.250],
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [5.610,5.420],
      "number_observations_unique": 826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.610],
      "number_observations_unique": 820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.162
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [6.100,5.830],
      "number_observations_unique": 818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [6.420,6.100],
      "number_observations_unique": 827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [6.820,6.420],
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [7.350,6.820],
      "number_observations_unique": 826,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [8.080,7.350],
      "number_observations_unique": 831,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [9.250,8.080],
      "number_observations_unique": 845,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 16.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [11.630,9.250],
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 16.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.000,11.630],
      "number_observations_unique": 914,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 14.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	4.450
High resolution limit [Å]	4.300	11.630	4.370
R(merge)	0.1590	-	0.9910
R(meas)	0.1420	-	0.7710
R(pim)	0.0590	0.0130	0.5710
CC(1/2)	-	0.999	0.597
Completeness [%]	99.9	99.5	100.0
Multiplicity	15.7	14.8	15.8

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	11.630	-	-	0.0130	0.999	99.5	14.8
11.630	-	9.250	-	-	0.0140	0.999	99.9	16.8
9.250	-	8.080	-	-	0.0210	0.998	99.5	16.2
8.080	-	7.350	-	-	0.0410	0.988	99.3	12.4
7.350	-	6.820	-	-	0.0610	0.988	100.0	14.8
6.820	-	6.420	-	-	0.0820	0.981	100.0	15.3
6.420	-	6.100	0.0530	-	0.1150	0.962	100.0	15.6
6.100	-	5.830	0.0600	-	0.1340	0.965	100.0	15.9
5.830	-	5.610	0.0850	0.0540	0.1620	0.943	100.0	15.9
5.610	-	5.420	0.1420	0.0610	0.1750	0.939	100.0	16.2
5.420	-	5.250	0.2350	0.0880	0.1830	0.915	100.0	16.4
5.250	-	5.100	0.3250	0.1480	0.1940	0.909	100.0	16.3
5.100	-	4.960	0.4580	0.2430	0.2430	0.912	100.0	16.1
4.960	-	4.840	0.5380	0.3350	0.2460	0.866	100.0	15.8
4.840	-	4.730	0.6510	0.4720	0.3150	0.807	100.0	16.0
4.730	-	4.630	0.7100	0.5550	0.3640	0.771	100.0	16.1
4.630	-	4.540	0.7480	0.6720	0.4330	0.699	100.0	15.8
4.540	-	4.450	0.7950	0.7320	0.5370	0.674	100.0	16.1
4.450	-	4.370	0.9910	0.7710	0.5710	0.597	100.0	15.8
4.370	-	4.300	0.9940	0.8190	0.6020	0.510	100.0	16.1