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

Data quality metrics extracted from 8iyu.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": "3a8babb79ca8b17ee13bca2264b3520b",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 67.18,
    "b": 67.18,
    "c": 84.11,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.49000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.1],
    "number_observations_unique": 21846,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 20.71
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 7.5
      },
      {
        "type": "CC(1/2)",
        "value": 1.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.2,2.10],
      "number_observations_unique": 2804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.653
        },
        {
          "type": "R(meas)",
          "value": 0.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.852
        }
      ]
    },
    {
      "resolution_limits": [2.3,2.20],
      "number_observations_unique": 2373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "R(meas)",
          "value": 0.467
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [2.5,2.30],
      "number_observations_unique": 3673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.268
        },
        {
          "type": "CC(1/2)",
          "value": 0.9740000000000001
        }
      ]
    },
    {
      "resolution_limits": [2.7,2.50],
      "number_observations_unique": 2663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.14800000000000002
        },
        {
          "type": "R(meas)",
          "value": 0.16
        },
        {
          "type": "CC(1/2)",
          "value": 0.9890000000000001
        }
      ]
    },
    {
      "resolution_limits": [3.0,2.70],
      "number_observations_unique": 2780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.5,3.00],
      "number_observations_unique": 2784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.05
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [4.0,3.50],
      "number_observations_unique": 1556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037000000000000005
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [5.0,4.00],
      "number_observations_unique": 1551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.036000000000000004
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [6.0,5.00],
      "number_observations_unique": 700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [10.0,6.00],
      "number_observations_unique": 746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    },
    {
      "resolution_limits": [50,10.00],
      "number_observations_unique": 216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027000000000000003
        },
        {
          "type": "R(meas)",
          "value": 0.03
        },
        {
          "type": "CC(1/2)",
          "value": 0.9990000000000001
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.100	10.000	2.200
R(merge)	0.0460	0.0270	0.4360
R(meas)	0.0490	0.0300	0.4670
CC(1/2)	1.000	0.999	0.919
Completeness [%]	100.0	-	-
Multiplicity	7.5	-	-

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

Resolution [Å]			R(merge)	R(meas)	CC(1/2)
50.000	-	10.000	0.0270	0.0300	0.999
10.000	-	6.000	0.0310	0.0340	0.999
6.000	-	5.000	0.0320	0.0340	0.999
5.000	-	4.000	0.0330	0.0360	0.999
4.000	-	3.500	0.0370	0.0390	0.999
3.500	-	3.000	0.0470	0.0500	0.999
3.000	-	2.700	0.0860	0.0920	0.997
2.700	-	2.500	0.1480	0.1600	0.989
2.500	-	2.300	0.2490	0.2680	0.974
2.300	-	2.200	0.4360	0.4670	0.919
2.200	-	2.100	0.6530	0.7000	0.852