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

Data quality metrics extracted from 6cw0.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": "1216f33d87d68b71072503d90c9fae86",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 32.543,
    "b": 71.422,
    "c": 98.274,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97887],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.380],
    "number_observations": 403015,
    "number_observations_unique": 49181,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "R(meas)",
        "value": 0.091
      },
      {
        "type": "R(pim)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 6.700
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.400,1.380],
      "number_observations_unique": 2428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.969
        },
        {
          "type": "R(meas)",
          "value": 1.042
        },
        {
          "type": "R(pim)",
          "value": 0.379
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.699
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.400],
      "number_observations_unique": 2439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.869
        },
        {
          "type": "R(meas)",
          "value": 0.931
        },
        {
          "type": "R(pim)",
          "value": 0.330
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.715
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.430],
      "number_observations_unique": 2400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.782
        },
        {
          "type": "R(meas)",
          "value": 0.835
        },
        {
          "type": "R(pim)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.779
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.460],
      "number_observations_unique": 2446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.620
        },
        {
          "type": "R(meas)",
          "value": 0.663
        },
        {
          "type": "R(pim)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.864
        }
      ]
    },
    {
      "resolution_limits": [1.520,1.490],
      "number_observations_unique": 2392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.515
        },
        {
          "type": "R(meas)",
          "value": 0.549
        },
        {
          "type": "R(pim)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.901
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.520],
      "number_observations_unique": 2451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "R(meas)",
          "value": 0.475
        },
        {
          "type": "R(pim)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.550],
      "number_observations_unique": 2403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "R(pim)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.590],
      "number_observations_unique": 2438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "R(meas)",
          "value": 0.341
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.640],
      "number_observations_unique": 2410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.680],
      "number_observations_unique": 2453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.740],
      "number_observations_unique": 2451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "R(meas)",
          "value": 0.208
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.800],
      "number_observations_unique": 2409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.870],
      "number_observations_unique": 2448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.960],
      "number_observations_unique": 2475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.060],
      "number_observations_unique": 2461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.190],
      "number_observations_unique": 2470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.360],
      "number_observations_unique": 2468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.600],
      "number_observations_unique": 2524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.750,2.970],
      "number_observations_unique": 2524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.750],
      "number_observations_unique": 2691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "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	1.430
High resolution limit [Å]	1.380	3.750	1.400
R(merge)	0.0850	0.0590	0.8690
R(meas)	0.0910	0.0630	0.9310
R(pim)	0.0310	0.0220	0.3300
CC(1/2)	-	0.997	0.715
Completeness [%]	100.0	99.9	100.0
Multiplicity	8.2	7.8	7.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	3.750	0.0590	0.0630	0.0220	0.997	99.9	7.8
3.750	-	2.970	0.0650	0.0690	0.0240	0.996	100.0	8.3
2.970	-	2.600	0.0720	0.0760	0.0260	0.996	100.0	8.3
2.600	-	2.360	0.0780	0.0830	0.0280	0.996	100.0	8.7
2.360	-	2.190	0.0860	0.0920	0.0320	0.995	100.0	8.3
2.190	-	2.060	0.0970	0.1030	0.0350	0.994	100.0	8.6
2.060	-	1.960	0.1110	0.1180	0.0410	0.993	100.0	8.1
1.960	-	1.870	0.1380	0.1470	0.0500	0.988	100.0	8.5
1.870	-	1.800	0.1620	0.1720	0.0580	0.985	100.0	8.6
1.800	-	1.740	0.1950	0.2080	0.0720	0.977	100.0	8.1
1.740	-	1.680	0.2290	0.2440	0.0840	0.970	100.0	8.3
1.680	-	1.640	0.2840	0.3030	0.1050	0.958	100.0	8.3
1.640	-	1.590	0.3190	0.3410	0.1200	0.951	100.0	7.9
1.590	-	1.550	0.3820	0.4070	0.1400	0.937	100.0	8.3
1.550	-	1.520	0.4460	0.4750	0.1630	0.917	100.0	8.4
1.520	-	1.490	0.5150	0.5490	0.1870	0.901	100.0	8.5
1.490	-	1.460	0.6200	0.6630	0.2340	0.864	100.0	7.8
1.460	-	1.430	0.7820	0.8350	0.2900	0.779	100.0	8.2
1.430	-	1.400	0.8690	0.9310	0.3300	0.715	100.0	7.7
1.400	-	1.380	0.9690	1.0420	0.3790	0.699	100.0	7.4