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

Data quality metrics extracted from 6a3a.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": "1af7124d8a4e14e3aa23e48804c0c1b9",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 106.65,
    "b": 106.65,
    "c": 304.31,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.300],
    "number_observations": 972120,
    "number_observations_unique": 78675,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "R(meas)",
        "value": 0.125
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 2.800
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 12.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.340,2.300],
      "number_observations_unique": 3843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.930
        },
        {
          "type": "R(meas)",
          "value": 0.968
        },
        {
          "type": "R(pim)",
          "value": 0.867
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.330
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.340],
      "number_observations_unique": 3830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.764
        },
        {
          "type": "R(meas)",
          "value": 0.795
        },
        {
          "type": "R(pim)",
          "value": 0.751
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.370
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.380],
      "number_observations_unique": 3869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.616
        },
        {
          "type": "R(meas)",
          "value": 0.641
        },
        {
          "type": "R(pim)",
          "value": 0.663
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.461
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 3846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "R(meas)",
          "value": 0.502
        },
        {
          "type": "R(pim)",
          "value": 0.568
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 12.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.522
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 3819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "R(meas)",
          "value": 0.381
        },
        {
          "type": "R(pim)",
          "value": 0.463
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.618
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 3881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.399
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 11.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.715
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.590],
      "number_observations_unique": 3861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "R(pim)",
          "value": 0.340
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.752
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.660],
      "number_observations_unique": 3883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "R(pim)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.730],
      "number_observations_unique": 3901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "R(pim)",
          "value": 0.217
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.810],
      "number_observations_unique": 3872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.900],
      "number_observations_unique": 3890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.000],
      "number_observations_unique": 3936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.120],
      "number_observations_unique": 3927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.260],
      "number_observations_unique": 3937,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.440],
      "number_observations_unique": 3948,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.650],
      "number_observations_unique": 3975,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 12.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.330,3.930],
      "number_observations_unique": 3997,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.330],
      "number_observations_unique": 4028,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.240,4.950],
      "number_observations_unique": 4088,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.240],
      "number_observations_unique": 4344,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "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	2.380
High resolution limit [Å]	2.300	6.240	2.340
R(merge)	0.1190	-	0.7640
R(meas)	0.1250	-	0.7950
R(pim)	0.0450	0.0200	0.7510
CC(1/2)	-	0.997	0.370
Completeness [%]	99.6	99.9	98.9
Multiplicity	12.4	11.7	12.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.240	-	-	0.0200	0.997	99.9	11.7
6.240	-	4.950	-	-	0.0250	0.996	100.0	12.4
4.950	-	4.330	-	-	0.0250	0.996	100.0	13.2
4.330	-	3.930	-	-	0.0300	0.996	100.0	11.9
3.930	-	3.650	-	-	0.0350	0.994	99.9	12.7
3.650	-	3.440	-	-	0.0440	0.991	100.0	12.7
3.440	-	3.260	-	-	0.0590	0.988	99.8	12.6
3.260	-	3.120	0.0650	0.0680	0.0840	0.977	99.8	11.5
3.120	-	3.000	0.0850	0.0880	0.1070	0.966	99.8	12.1
3.000	-	2.900	0.0880	0.0920	0.1390	0.949	99.8	12.4
2.900	-	2.810	0.1000	0.1040	0.1760	0.917	99.7	12.6
2.810	-	2.730	0.1200	0.1250	0.2170	0.875	99.4	12.6
2.730	-	2.660	0.1540	0.1600	0.2650	0.843	99.5	12.6
2.660	-	2.590	0.2060	0.2150	0.3400	0.752	99.1	11.7
2.590	-	2.530	0.2790	0.2910	0.3990	0.715	99.5	11.8
2.530	-	2.480	0.3650	0.3810	0.4630	0.618	99.3	12.3
2.480	-	2.430	0.4820	0.5020	0.5680	0.522	99.0	12.5
2.430	-	2.380	0.6160	0.6410	0.6630	0.461	98.9	12.5
2.380	-	2.340	0.7640	0.7950	0.7510	0.370	98.9	12.6
2.340	-	2.300	0.9300	0.9680	0.8670	0.330	99.0	12.7