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

Data quality metrics extracted from 6och.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": "5e14965aa5943f0d58a671a2a8ea0b2d",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 70.132,
    "b": 90.162,
    "c": 127.241,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.000],
    "number_observations_unique": 55055,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.150
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 4.700
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 13.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,2.000],
      "number_observations_unique": 2700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.046
        },
        {
          "type": "R(meas)",
          "value": 2.130
        },
        {
          "type": "R(pim)",
          "value": 0.587
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.545
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 2702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.679
        },
        {
          "type": "R(meas)",
          "value": 1.749
        },
        {
          "type": "R(pim)",
          "value": 0.485
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.690
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 2743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.451
        },
        {
          "type": "R(meas)",
          "value": 1.512
        },
        {
          "type": "R(pim)",
          "value": 0.422
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.713
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "number_observations_unique": 2672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.205
        },
        {
          "type": "R(meas)",
          "value": 1.259
        },
        {
          "type": "R(pim)",
          "value": 0.362
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 2753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.029
        },
        {
          "type": "R(meas)",
          "value": 1.077
        },
        {
          "type": "R(pim)",
          "value": 0.315
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.810
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 2726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.880
        },
        {
          "type": "R(meas)",
          "value": 0.914
        },
        {
          "type": "R(pim)",
          "value": 0.246
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.874
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 2709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.751
        },
        {
          "type": "R(meas)",
          "value": 0.780
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 2720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.649
        },
        {
          "type": "R(meas)",
          "value": 0.674
        },
        {
          "type": "R(pim)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 2729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "R(meas)",
          "value": 0.568
        },
        {
          "type": "R(pim)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations_unique": 2718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "R(meas)",
          "value": 0.503
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations_unique": 2729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "R(pim)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations_unique": 2747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "number_observations_unique": 2744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.259
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "number_observations_unique": 2737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations_unique": 2782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "number_observations_unique": 2751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "number_observations_unique": 2785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.760],
      "number_observations_unique": 2790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.310],
      "number_observations_unique": 2842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.430],
      "number_observations_unique": 2976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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]	2.000	5.430	2.030
R(merge)	0.1500	0.0600	1.6790
R(meas)	0.1560	0.0630	1.7490
R(pim)	0.0430	0.0180	0.4850
CC(1/2)	-	0.998	0.690
Completeness [%]	99.9	99.7	100.0
Multiplicity	13.0	12.3	12.7

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	0.0600	0.0630	0.0180	0.998	99.7	12.3
5.430	-	4.310	0.0700	0.0730	0.0200	0.997	100.0	13.6
4.310	-	3.760	0.0780	0.0820	0.0230	0.997	99.6	11.9
3.760	-	3.420	0.0930	0.0970	0.0270	0.996	100.0	13.2
3.420	-	3.170	0.1140	0.1190	0.0320	0.996	100.0	13.6
3.170	-	2.990	0.1440	0.1490	0.0400	0.995	100.0	13.9
2.990	-	2.840	0.1870	0.1940	0.0520	0.992	100.0	13.9
2.840	-	2.710	0.2480	0.2590	0.0750	0.984	99.8	11.6
2.710	-	2.610	0.2980	0.3100	0.0850	0.981	99.8	13.0
2.610	-	2.520	0.3810	0.3960	0.1080	0.975	100.0	13.3
2.520	-	2.440	0.4840	0.5030	0.1360	0.956	100.0	13.5
2.440	-	2.370	0.5470	0.5680	0.1530	0.950	100.0	13.5
2.370	-	2.310	0.6490	0.6740	0.1820	0.929	100.0	13.5
2.310	-	2.250	0.7510	0.7800	0.2090	0.923	100.0	13.5
2.250	-	2.200	0.8800	0.9140	0.2460	0.874	100.0	13.5
2.200	-	2.150	1.0290	1.0770	0.3150	0.810	99.8	11.5
2.150	-	2.110	1.2050	1.2590	0.3620	0.763	99.8	11.9
2.110	-	2.070	1.4510	1.5120	0.4220	0.713	100.0	12.5
2.070	-	2.030	1.6790	1.7490	0.4850	0.690	100.0	12.7
2.030	-	2.000	2.0460	2.1300	0.5870	0.545	100.0	12.8